# 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 4.044650763273239*${_u_distance}
variable latticeconst_converted equal 4.044650763273239*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465076327324
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_001
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 66167.2499448559    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2499448559*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2499448559 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_616482358807_001#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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13298.806   -13298.806       -13440       -13440       273.15       273.15     66167.25     66167.25    2279.2647    2279.2647 
    1000   -13142.635   -13142.635   -13293.562   -13293.562    291.97878    291.97878    67223.957    67223.957    795.29344    795.29344 
Loop time of 356.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.161 hours/ns, 2.801 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    | 355.99     | 355.99     | 355.99     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15777    | 0.15777    | 0.15777    |   0.0 |  0.04
Output  | 0.00022565 | 0.00022565 | 0.00022565 |   0.0 |  0.00
Modify  | 0.73264    | 0.73264    | 0.73264    |   0.0 |  0.21
Other   |            | 0.102      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13142.635   -13142.635   -13293.562   -13293.562    291.97878    291.97878    67223.957    67223.957    795.29344    795.29344 
    2000   -13158.022   -13158.022   -13294.667   -13294.667    264.34952    264.34952    67217.314    67217.314    548.24429    548.24429 
Loop time of 366.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.768 hours/ns, 2.730 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    | 365.36     | 365.36     | 365.36     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15752    | 0.15752    | 0.15752    |   0.0 |  0.04
Output  | 0.0002133  | 0.0002133  | 0.0002133  |   0.0 |  0.00
Modify  | 0.74647    | 0.74647    | 0.74647    |   0.0 |  0.20
Other   |            | 0.1039     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284198.0 ave      284198 max      284198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284198
Ave neighs/atom = 71.049500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13158.022   -13158.022   -13294.667   -13294.667    264.34952    264.34952    67217.314    67217.314    548.24429    548.24429 
    3000   -13148.555   -13148.555   -13286.704   -13286.704    267.25761    267.25761    67264.926    67264.926    488.09477    488.09477 
Loop time of 330.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.261 ns/day, 91.818 hours/ns, 3.025 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    | 329.67     | 329.67     | 329.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14544    | 0.14544    | 0.14544    |   0.0 |  0.04
Output  | 0.00021606 | 0.00021606 | 0.00021606 |   0.0 |  0.00
Modify  | 0.63772    | 0.63772    | 0.63772    |   0.0 |  0.19
Other   |            | 0.0949     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284358.0 ave      284358 max      284358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284358
Ave neighs/atom = 71.089500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13148.555   -13148.555   -13286.704   -13286.704    267.25761    267.25761    67264.926    67264.926    488.09477    488.09477 
    4000   -13155.153   -13155.153   -13294.877   -13294.877    270.30611    270.30611    67251.439    67251.439      129.447      129.447 
Loop time of 329.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.262 ns/day, 91.467 hours/ns, 3.037 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    | 328.4      | 328.4      | 328.4      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14477    | 0.14477    | 0.14477    |   0.0 |  0.04
Output  | 0.00021527 | 0.00021527 | 0.00021527 |   0.0 |  0.00
Modify  | 0.63739    | 0.63739    | 0.63739    |   0.0 |  0.19
Other   |            | 0.09547    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283000.0 ave      283000 max      283000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283000
Ave neighs/atom = 70.750000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13155.153   -13155.153   -13294.877   -13294.877    270.30611    270.30611    67251.439    67251.439      129.447      129.447 
    5000   -13152.484   -13152.484   -13293.204   -13293.204    272.23304    272.23304    67249.092    67249.092    312.25738    312.25738 
Loop time of 330.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.261 ns/day, 91.798 hours/ns, 3.026 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    | 329.59     | 329.59     | 329.59     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14531    | 0.14531    | 0.14531    |   0.0 |  0.04
Output  | 0.00017644 | 0.00017644 | 0.00017644 |   0.0 |  0.00
Modify  | 0.64194    | 0.64194    | 0.64194    |   0.0 |  0.19
Other   |            | 0.09515    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284036.0 ave      284036 max      284036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284036
Ave neighs/atom = 71.009000
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 = 274.979038779646, Press = 251.214951899799
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13152.484   -13152.484   -13293.204   -13293.204    272.23304    272.23304    67249.092    67249.092    312.25738    312.25738 
    6000   -13150.848   -13150.848   -13290.929   -13290.929    270.99692    270.99692    67244.098    67244.098    526.25978    526.25978 
Loop time of 329.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.262 ns/day, 91.564 hours/ns, 3.034 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    | 328.73     | 328.73     | 328.73     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14531    | 0.14531    | 0.14531    |   0.0 |  0.04
Output  | 0.00017726 | 0.00017726 | 0.00017726 |   0.0 |  0.00
Modify  | 0.66192    | 0.66192    | 0.66192    |   0.0 |  0.20
Other   |            | 0.09427    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283864.0 ave      283864 max      283864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283864
Ave neighs/atom = 70.966000
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 = 272.681771083182, Press = 41.1029841012713
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13150.848   -13150.848   -13290.929   -13290.929    270.99692    270.99692    67244.098    67244.098    526.25978    526.25978 
    7000   -13154.266   -13154.266   -13293.225   -13293.225    268.82541    268.82541    67252.681    67252.681    169.47158    169.47158 
Loop time of 357.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.363 hours/ns, 2.796 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    | 356.71     | 356.71     | 356.71     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1545     | 0.1545     | 0.1545     |   0.0 |  0.04
Output  | 0.00021973 | 0.00021973 | 0.00021973 |   0.0 |  0.00
Modify  | 0.74229    | 0.74229    | 0.74229    |   0.0 |  0.21
Other   |            | 0.1021     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283854.0 ave      283854 max      283854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283854
Ave neighs/atom = 70.963500
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 = 273.171027952276, Press = 28.7074533994817
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13154.266   -13154.266   -13293.225   -13293.225    268.82541    268.82541    67252.681    67252.681    169.47158    169.47158 
    8000   -13151.419   -13151.419   -13294.205   -13294.205    276.22776    276.22776    67297.324    67297.324   -306.63889   -306.63889 
Loop time of 375.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.325 hours/ns, 2.663 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 374.49     | 374.49     | 374.49     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16142    | 0.16142    | 0.16142    |   0.0 |  0.04
Output  | 0.00017991 | 0.00017991 | 0.00017991 |   0.0 |  0.00
Modify  | 0.80964    | 0.80964    | 0.80964    |   0.0 |  0.22
Other   |            | 0.1076     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283554.0 ave      283554 max      283554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283554
Ave neighs/atom = 70.888500
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 = 272.959350266354, Press = 13.6467410827565
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13151.419   -13151.419   -13294.205   -13294.205    276.22776    276.22776    67297.324    67297.324   -306.63889   -306.63889 
    9000   -13151.999   -13151.999   -13294.851   -13294.851    276.35699    276.35699    67292.031    67292.031   -260.28524   -260.28524 
Loop time of 375.987 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.441 hours/ns, 2.660 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 374.92     | 374.92     | 374.92     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16112    | 0.16112    | 0.16112    |   0.0 |  0.04
Output  | 0.00017973 | 0.00017973 | 0.00017973 |   0.0 |  0.00
Modify  | 0.80129    | 0.80129    | 0.80129    |   0.0 |  0.21
Other   |            | 0.1071     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283814.0 ave      283814 max      283814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283814
Ave neighs/atom = 70.953500
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 = 272.857124530218, Press = 7.58949311491443
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13151.999   -13151.999   -13294.851   -13294.851    276.35699    276.35699    67292.031    67292.031   -260.28524   -260.28524 
   10000   -13156.958   -13156.958    -13295.09    -13295.09    267.22642    267.22642    67262.269    67262.269   -21.688774   -21.688774 
Loop time of 377.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.229 ns/day, 104.871 hours/ns, 2.649 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    | 376.46     | 376.46     | 376.46     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16298    | 0.16298    | 0.16298    |   0.0 |  0.04
Output  | 0.00022399 | 0.00022399 | 0.00022399 |   0.0 |  0.00
Modify  | 0.80767    | 0.80767    | 0.80767    |   0.0 |  0.21
Other   |            | 0.1074     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283788.0 ave      283788 max      283788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283788
Ave neighs/atom = 70.947000
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 = 272.87400801204, Press = 2.23794362864934
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13156.958   -13156.958    -13295.09    -13295.09    267.22642    267.22642    67262.269    67262.269   -21.688774   -21.688774 
   11000   -13156.054   -13156.054   -13296.002   -13296.002    270.73878    270.73878    67271.299    67271.299    -219.3457    -219.3457 
Loop time of 356.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.243 ns/day, 98.929 hours/ns, 2.808 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    | 355.15     | 355.15     | 355.15     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15444    | 0.15444    | 0.15444    |   0.0 |  0.04
Output  | 0.00017849 | 0.00017849 | 0.00017849 |   0.0 |  0.00
Modify  | 0.7416     | 0.7416     | 0.7416     |   0.0 |  0.21
Other   |            | 0.1021     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283888.0 ave      283888 max      283888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283888
Ave neighs/atom = 70.972000
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 = 272.77650630362, Press = 1.452119850645
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13156.054   -13156.054   -13296.002   -13296.002    270.73878    270.73878    67271.299    67271.299    -219.3457    -219.3457 
   12000   -13151.115   -13151.115   -13292.619   -13292.619    273.74832    273.74832     67323.27     67323.27   -463.58456   -463.58456 
Loop time of 369.315 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.234 ns/day, 102.588 hours/ns, 2.708 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    | 368.26     | 368.26     | 368.26     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16018    | 0.16018    | 0.16018    |   0.0 |  0.04
Output  | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.00
Modify  | 0.78625    | 0.78625    | 0.78625    |   0.0 |  0.21
Other   |            | 0.1048     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283870.0 ave      283870 max      283870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283870
Ave neighs/atom = 70.967500
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 = 272.814167231168, Press = -0.135256724292552
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13151.115   -13151.115   -13292.619   -13292.619    273.74832    273.74832     67323.27     67323.27   -463.58456   -463.58456 
   13000   -13157.643   -13157.643   -13296.981   -13296.981    269.55952    269.55952    67295.839    67295.839   -540.48956   -540.48956 
Loop time of 364.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.237 ns/day, 101.158 hours/ns, 2.746 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    | 363.14     | 363.14     | 363.14     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15765    | 0.15765    | 0.15765    |   0.0 |  0.04
Output  | 0.00018211 | 0.00018211 | 0.00018211 |   0.0 |  0.00
Modify  | 0.76313    | 0.76313    | 0.76313    |   0.0 |  0.21
Other   |            | 0.1035     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283396.0 ave      283396 max      283396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283396
Ave neighs/atom = 70.849000
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 = 272.669960445247, Press = -1.06492466446346
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13157.643   -13157.643   -13296.981   -13296.981    269.55952    269.55952    67295.839    67295.839   -540.48956   -540.48956 
   14000   -13152.642   -13152.642   -13293.236   -13293.236    271.98725    271.98725     67301.09     67301.09    -340.1483    -340.1483 
Loop time of 335.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 93.096 hours/ns, 2.984 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    | 334.22     | 334.22     | 334.22     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14892    | 0.14892    | 0.14892    |   0.0 |  0.04
Output  | 0.00021899 | 0.00021899 | 0.00021899 |   0.0 |  0.00
Modify  | 0.68151    | 0.68151    | 0.68151    |   0.0 |  0.20
Other   |            | 0.0963     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283862.0 ave      283862 max      283862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283862
Ave neighs/atom = 70.965500
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 = 272.658763728591, Press = -2.57367516216735
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13152.642   -13152.642   -13293.236   -13293.236    271.98725    271.98725     67301.09     67301.09    -340.1483    -340.1483 
   15000   -13150.899   -13150.899   -13291.648   -13291.648    272.28857    272.28857    67277.297    67277.297    43.079791    43.079791 
Loop time of 332.684 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.260 ns/day, 92.412 hours/ns, 3.006 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    | 331.76     | 331.76     | 331.76     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14771    | 0.14771    | 0.14771    |   0.0 |  0.04
Output  | 0.00047404 | 0.00047404 | 0.00047404 |   0.0 |  0.00
Modify  | 0.67572    | 0.67572    | 0.67572    |   0.0 |  0.20
Other   |            | 0.09711    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283426.0 ave      283426 max      283426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283426
Ave neighs/atom = 70.856500
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 = 272.70022350316, Press = -1.71210619365954
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13150.899   -13150.899   -13291.648   -13291.648    272.28857    272.28857    67277.297    67277.297    43.079791    43.079791 
   16000   -13151.606   -13151.606   -13292.081   -13292.081    271.75702    271.75702    67267.729    67267.729    135.95951    135.95951 
Loop time of 366.697 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.860 hours/ns, 2.727 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    | 365.66     | 365.66     | 365.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15877    | 0.15877    | 0.15877    |   0.0 |  0.04
Output  | 0.00018038 | 0.00018038 | 0.00018038 |   0.0 |  0.00
Modify  | 0.77273    | 0.77273    | 0.77273    |   0.0 |  0.21
Other   |            | 0.1033     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283494.0 ave      283494 max      283494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283494
Ave neighs/atom = 70.873500
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 = 272.856023403391, Press = -0.315175884059284
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13151.606   -13151.606   -13292.081   -13292.081    271.75702    271.75702    67267.729    67267.729    135.95951    135.95951 
   17000   -13158.949   -13158.949   -13297.395   -13297.395    267.83375    267.83375    67225.447    67225.447    243.59022    243.59022 
Loop time of 357.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.241 ns/day, 99.386 hours/ns, 2.795 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    | 356.78     | 356.78     | 356.78     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1577     | 0.1577     | 0.1577     |   0.0 |  0.04
Output  | 0.0002786  | 0.0002786  | 0.0002786  |   0.0 |  0.00
Modify  | 0.74727    | 0.74727    | 0.74727    |   0.0 |  0.21
Other   |            | 0.1012     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283552.0 ave      283552 max      283552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283552
Ave neighs/atom = 70.888000
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 = 272.748571660341, Press = 0.181167692113959
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13158.949   -13158.949   -13297.395   -13297.395    267.83375    267.83375    67225.447    67225.447    243.59022    243.59022 
   18000   -13150.337   -13150.337   -13292.986   -13292.986    275.96378    275.96378    67241.615    67241.615    465.81168    465.81168 
Loop time of 344.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.251 ns/day, 95.719 hours/ns, 2.902 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    | 343.63     | 343.63     | 343.63     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15042    | 0.15042    | 0.15042    |   0.0 |  0.04
Output  | 0.00031375 | 0.00031375 | 0.00031375 |   0.0 |  0.00
Modify  | 0.70474    | 0.70474    | 0.70474    |   0.0 |  0.20
Other   |            | 0.09963    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284434.0 ave      284434 max      284434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284434
Ave neighs/atom = 71.108500
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 = 272.754763510932, Press = -0.0318421191780345
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13150.337   -13150.337   -13292.986   -13292.986    275.96378    275.96378    67241.615    67241.615    465.81168    465.81168 
   19000   -13155.078   -13155.078   -13293.848   -13293.848    268.45933    268.45933    67185.729    67185.729    1006.6583    1006.6583 
Loop time of 375.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.402 hours/ns, 2.661 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    | 374.77     | 374.77     | 374.77     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16398    | 0.16398    | 0.16398    |   0.0 |  0.04
Output  | 0.00018209 | 0.00018209 | 0.00018209 |   0.0 |  0.00
Modify  | 0.80334    | 0.80334    | 0.80334    |   0.0 |  0.21
Other   |            | 0.1072     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284084.0 ave      284084 max      284084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284084
Ave neighs/atom = 71.021000
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 = 272.845029032691, Press = 0.261323424297378
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13155.078   -13155.078   -13293.848   -13293.848    268.45933    268.45933    67185.729    67185.729    1006.6583    1006.6583 
   20000   -13150.202   -13150.202   -13289.515   -13289.515    269.51104    269.51104    67128.286    67128.286    1937.8476    1937.8476 
Loop time of 372.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.232 ns/day, 103.526 hours/ns, 2.683 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    | 371.63     | 371.63     | 371.63     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16202    | 0.16202    | 0.16202    |   0.0 |  0.04
Output  | 0.00028298 | 0.00028298 | 0.00028298 |   0.0 |  0.00
Modify  | 0.79682    | 0.79682    | 0.79682    |   0.0 |  0.21
Other   |            | 0.1068     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284450.0 ave      284450 max      284450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284450
Ave neighs/atom = 71.112500
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 = 272.820689370645, Press = 1.6215935403337
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13150.202   -13150.202   -13289.515   -13289.515    269.51104    269.51104    67128.286    67128.286    1937.8476    1937.8476 
   21000   -13154.876   -13154.876   -13295.285   -13295.285    271.63065    271.63065    67104.535    67104.535    1795.3082    1795.3082 
Loop time of 370.705 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.233 ns/day, 102.974 hours/ns, 2.698 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    | 369.66     | 369.66     | 369.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16066    | 0.16066    | 0.16066    |   0.0 |  0.04
Output  | 0.00022042 | 0.00022042 | 0.00022042 |   0.0 |  0.00
Modify  | 0.783      | 0.783      | 0.783      |   0.0 |  0.21
Other   |            | 0.105      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284716.0 ave      284716 max      284716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284716
Ave neighs/atom = 71.179000
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 = 272.73764760939, Press = 2.32480280190361
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13154.876   -13154.876   -13295.285   -13295.285    271.63065    271.63065    67104.535    67104.535    1795.3082    1795.3082 
   22000   -13150.911   -13150.911   -13292.479   -13292.479    273.87187    273.87187    67225.347    67225.347    644.20614    644.20614 
Loop time of 377.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.229 ns/day, 104.903 hours/ns, 2.648 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    | 376.57     | 376.57     | 376.57     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16359    | 0.16359    | 0.16359    |   0.0 |  0.04
Output  | 0.00017628 | 0.00017628 | 0.00017628 |   0.0 |  0.00
Modify  | 0.80806    | 0.80806    | 0.80806    |   0.0 |  0.21
Other   |            | 0.1073     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285172.0 ave      285172 max      285172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285172
Ave neighs/atom = 71.293000
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 = 272.713233210592, Press = 1.70355810937986
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13150.911   -13150.911   -13292.479   -13292.479    273.87187    273.87187    67225.347    67225.347    644.20614    644.20614 
   23000   -13151.989   -13151.989   -13293.004   -13293.004    272.80272    272.80272    67247.277    67247.277    325.13075    325.13075 
Loop time of 373.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.231 ns/day, 103.740 hours/ns, 2.678 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    | 372.4      | 372.4      | 372.4      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1612     | 0.1612     | 0.1612     |   0.0 |  0.04
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.79255    | 0.79255    | 0.79255    |   0.0 |  0.21
Other   |            | 0.1061     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284108.0 ave      284108 max      284108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284108
Ave neighs/atom = 71.027000
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 = 272.643806549587, Press = 2.25268983457462
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13151.989   -13151.989   -13293.004   -13293.004    272.80272    272.80272    67247.277    67247.277    325.13075    325.13075 
   24000   -13153.507   -13153.507   -13294.609   -13294.609    272.97151    272.97151    67265.626    67265.626    5.6626683    5.6626683 
Loop time of 384.535 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.815 hours/ns, 2.601 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    | 383.43     | 383.43     | 383.43     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16747    | 0.16747    | 0.16747    |   0.0 |  0.04
Output  | 0.00018092 | 0.00018092 | 0.00018092 |   0.0 |  0.00
Modify  | 0.833      | 0.833      | 0.833      |   0.0 |  0.22
Other   |            | 0.1082     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283872.0 ave      283872 max      283872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283872
Ave neighs/atom = 70.968000
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 = 272.718188015481, Press = 2.02003933523073
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13153.507   -13153.507   -13294.609   -13294.609    272.97151    272.97151    67265.626    67265.626    5.6626683    5.6626683 
   25000   -13147.666   -13147.666   -13290.853   -13290.853    277.00636    277.00636    67311.458    67311.458   -276.15402   -276.15402 
Loop time of 378.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.209 hours/ns, 2.640 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 377.67     | 377.67     | 377.67     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16355    | 0.16355    | 0.16355    |   0.0 |  0.04
Output  | 0.00018292 | 0.00018292 | 0.00018292 |   0.0 |  0.00
Modify  | 0.80894    | 0.80894    | 0.80894    |   0.0 |  0.21
Other   |            | 0.1074     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283776.0 ave      283776 max      283776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283776
Ave neighs/atom = 70.944000
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 = 272.803350434972, Press = 1.34648382333003
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13147.666   -13147.666   -13290.853   -13290.853    277.00636    277.00636    67311.458    67311.458   -276.15402   -276.15402 
   26000    -13153.23    -13153.23   -13293.592   -13293.592    271.54045    271.54045    67278.883    67278.883   -108.54407   -108.54407 
Loop time of 375.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.431 hours/ns, 2.660 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    | 374.88     | 374.88     | 374.88     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16336    | 0.16336    | 0.16336    |   0.0 |  0.04
Output  | 0.00024384 | 0.00024384 | 0.00024384 |   0.0 |  0.00
Modify  | 0.80355    | 0.80355    | 0.80355    |   0.0 |  0.21
Other   |            | 0.1054     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283164.0 ave      283164 max      283164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283164
Ave neighs/atom = 70.791000
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 = 272.83497950217, Press = 1.12946625596708
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -13153.23    -13153.23   -13293.592   -13293.592    271.54045    271.54045    67278.883    67278.883   -108.54407   -108.54407 
   27000   -13148.955   -13148.955   -13292.094   -13292.094    276.91083    276.91083     67333.58     67333.58   -545.66009   -545.66009 
Loop time of 355.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.243 ns/day, 98.624 hours/ns, 2.817 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    | 354.05     | 354.05     | 354.05     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15457    | 0.15457    | 0.15457    |   0.0 |  0.04
Output  | 0.00018357 | 0.00018357 | 0.00018357 |   0.0 |  0.00
Modify  | 0.7383     | 0.7383     | 0.7383     |   0.0 |  0.21
Other   |            | 0.1016     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283944.0 ave      283944 max      283944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283944
Ave neighs/atom = 70.986000
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 = 272.908241405715, Press = 0.43623976541739
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13148.955   -13148.955   -13292.094   -13292.094    276.91083    276.91083     67333.58     67333.58   -545.66009   -545.66009 
   28000   -13152.308   -13152.308   -13292.428   -13292.428      271.073      271.073    67305.793    67305.793   -363.12552   -363.12552 
Loop time of 370.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.233 ns/day, 102.980 hours/ns, 2.697 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    | 369.67     | 369.67     | 369.67     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16126    | 0.16126    | 0.16126    |   0.0 |  0.04
Output  | 0.00017893 | 0.00017893 | 0.00017893 |   0.0 |  0.00
Modify  | 0.7924     | 0.7924     | 0.7924     |   0.0 |  0.21
Other   |            | 0.1045     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283084.0 ave      283084 max      283084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283084
Ave neighs/atom = 70.771000
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 = 272.903931204888, Press = -0.102036779139483
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13152.308   -13152.308   -13292.428   -13292.428      271.073      271.073    67305.793    67305.793   -363.12552   -363.12552 
   29000   -13150.434   -13150.434   -13292.108   -13292.108    274.07795    274.07795    67311.328    67311.328   -379.04997   -379.04997 
Loop time of 384.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.825 hours/ns, 2.600 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    | 383.47     | 383.47     | 383.47     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16387    | 0.16387    | 0.16387    |   0.0 |  0.04
Output  | 0.00018302 | 0.00018302 | 0.00018302 |   0.0 |  0.00
Modify  | 0.82835    | 0.82835    | 0.82835    |   0.0 |  0.22
Other   |            | 0.1083     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283270.0 ave      283270 max      283270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283270
Ave neighs/atom = 70.817500
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 = 272.919097274519, Press = -0.529420526235654
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13150.434   -13150.434   -13292.108   -13292.108    274.07795    274.07795    67311.328    67311.328   -379.04997   -379.04997 
   30000   -13154.982   -13154.982       -13297       -13297     274.7449     274.7449    67275.967    67275.967   -262.64909   -262.64909 
Loop time of 382.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.145 hours/ns, 2.617 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    | 381.03     | 381.03     | 381.03     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16402    | 0.16402    | 0.16402    |   0.0 |  0.04
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.82463    | 0.82463    | 0.82463    |   0.0 |  0.22
Other   |            | 0.1082     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283202.0 ave      283202 max      283202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283202
Ave neighs/atom = 70.800500
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 = 272.937146006128, Press = -0.640218469494484
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13154.982   -13154.982       -13297       -13297     274.7449     274.7449    67275.967    67275.967   -262.64909   -262.64909 
   31000   -13149.668   -13149.668   -13291.075   -13291.075    273.56128    273.56128    67262.344    67262.344    234.13941    234.13941 
Loop time of 384.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 106.933 hours/ns, 2.598 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    | 383.85     | 383.85     | 383.85     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1649     | 0.1649     | 0.1649     |   0.0 |  0.04
Output  | 0.00018056 | 0.00018056 | 0.00018056 |   0.0 |  0.00
Modify  | 0.83089    | 0.83089    | 0.83089    |   0.0 |  0.22
Other   |            | 0.108      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283986.0 ave      283986 max      283986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283986
Ave neighs/atom = 70.996500
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 = 272.957663695669, Press = -0.785996110435865
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13149.668   -13149.668   -13291.075   -13291.075    273.56128    273.56128    67262.344    67262.344    234.13941    234.13941 
   32000   -13153.203   -13153.203   -13293.993   -13293.993    272.36811    272.36811    67168.002    67168.002    1114.7552    1114.7552 
Loop time of 381.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.946 hours/ns, 2.622 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    | 380.31     | 380.31     | 380.31     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16083    | 0.16083    | 0.16083    |   0.0 |  0.04
Output  | 0.00023529 | 0.00023529 | 0.00023529 |   0.0 |  0.00
Modify  | 0.82732    | 0.82732    | 0.82732    |   0.0 |  0.22
Other   |            | 0.1066     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      283488.0 ave      283488 max      283488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283488
Ave neighs/atom = 70.872000
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 = 273.028228719288, Press = -1.32240292241292
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13153.203   -13153.203   -13293.993   -13293.993    272.36811    272.36811    67168.002    67168.002    1114.7552    1114.7552 
   33000   -13147.678   -13147.678   -13291.923   -13291.923    279.05102    279.05102    67222.585    67222.585     750.6711     750.6711 
Loop time of 363.754 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.238 ns/day, 101.043 hours/ns, 2.749 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    | 362.73     | 362.73     | 362.73     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15514    | 0.15514    | 0.15514    |   0.0 |  0.04
Output  | 0.00018277 | 0.00018277 | 0.00018277 |   0.0 |  0.00
Modify  | 0.76568    | 0.76568    | 0.76568    |   0.0 |  0.21
Other   |            | 0.1023     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284634.0 ave      284634 max      284634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284634
Ave neighs/atom = 71.158500
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67274.3572848455

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0