# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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_477506997611_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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.227    44984.227    8178.9467    8178.9467 
    1000   -58239.805   -58239.805   -58599.814   -58599.814    348.18693    348.18693    45393.341    45393.341   -2766.2807   -2766.2807 
Loop time of 481.345 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.179 ns/day, 133.707 hours/ns, 2.078 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    | 480.46     | 480.46     | 480.46     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096547   | 0.096547   | 0.096547   |   0.0 |  0.02
Output  | 0.0003162  | 0.0003162  | 0.0003162  |   0.0 |  0.00
Modify  | 0.6928     | 0.6928     | 0.6928     |   0.0 |  0.14
Other   |            | 0.09185    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58239.805   -58239.805   -58599.814   -58599.814    348.18693    348.18693    45393.341    45393.341   -2766.2807   -2766.2807 
    2000   -58276.247   -58276.247   -58620.886   -58620.886    333.32199    333.32199    45346.244    45346.244   -118.04773   -118.04773 
Loop time of 480.355 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.432 hours/ns, 2.082 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    | 479.47     | 479.47     | 479.47     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097742   | 0.097742   | 0.097742   |   0.0 |  0.02
Output  | 0.00016659 | 0.00016659 | 0.00016659 |   0.0 |  0.00
Modify  | 0.6888     | 0.6888     | 0.6888     |   0.0 |  0.14
Other   |            | 0.09662    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263630
Ave neighs/atom = 157.95375
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.247   -58276.247   -58620.886   -58620.886    333.32199    333.32199    45346.244    45346.244   -118.04773   -118.04773 
    3000   -58259.684   -58259.684   -58613.246   -58613.246    341.95205    341.95205    45351.313    45351.313    502.87394    502.87394 
Loop time of 478.928 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.035 hours/ns, 2.088 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    | 478.04     | 478.04     | 478.04     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097083   | 0.097083   | 0.097083   |   0.0 |  0.02
Output  | 0.0001622  | 0.0001622  | 0.0001622  |   0.0 |  0.00
Modify  | 0.69095    | 0.69095    | 0.69095    |   0.0 |  0.14
Other   |            | 0.09466    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263684
Ave neighs/atom = 157.96050
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58259.684   -58259.684   -58613.246   -58613.246    341.95205    341.95205    45351.313    45351.313    502.87394    502.87394 
    4000     -58265.1     -58265.1   -58608.359   -58608.359    331.98807    331.98807    45355.087    45355.087   -320.10075   -320.10075 
Loop time of 405.17 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.547 hours/ns, 2.468 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    | 404.43     | 404.43     | 404.43     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089914   | 0.089914   | 0.089914   |   0.0 |  0.02
Output  | 0.00015722 | 0.00015722 | 0.00015722 |   0.0 |  0.00
Modify  | 0.56201    | 0.56201    | 0.56201    |   0.0 |  0.14
Other   |            | 0.08572    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263702
Ave neighs/atom = 157.96275
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -58265.1     -58265.1   -58608.359   -58608.359    331.98807    331.98807    45355.087    45355.087   -320.10075   -320.10075 
    5000   -58268.285   -58268.285   -58608.288   -58608.288    328.83829    328.83829     45342.78     45342.78    851.10912    851.10912 
Loop time of 402.783 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.884 hours/ns, 2.483 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    | 402.04     | 402.04     | 402.04     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089429   | 0.089429   | 0.089429   |   0.0 |  0.02
Output  | 0.00013016 | 0.00013016 | 0.00013016 |   0.0 |  0.00
Modify  | 0.56103    | 0.56103    | 0.56103    |   0.0 |  0.14
Other   |            | 0.08754    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263676
Ave neighs/atom = 157.95950
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 = 332.76718164929, Press = -362.019375993356
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58268.285   -58268.285   -58608.288   -58608.288    328.83829    328.83829     45342.78     45342.78    851.10912    851.10912 
    6000   -58259.198   -58259.198   -58604.356   -58604.356    333.82433    333.82433    45350.334    45350.334    476.07414    476.07414 
Loop time of 395.586 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 109.885 hours/ns, 2.528 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    | 394.85     | 394.85     | 394.85     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088399   | 0.088399   | 0.088399   |   0.0 |  0.02
Output  | 0.00012776 | 0.00012776 | 0.00012776 |   0.0 |  0.00
Modify  | 0.5582     | 0.5582     | 0.5582     |   0.0 |  0.14
Other   |            | 0.08515    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263696
Ave neighs/atom = 157.96200
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 = 332.678006929569, Press = 59.1124347527662
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.198   -58259.198   -58604.356   -58604.356    333.82433    333.82433    45350.334    45350.334    476.07414    476.07414 
    7000   -58270.917   -58270.917    -58613.46    -58613.46    331.29444    331.29444    45381.963    45381.963   -3211.9083   -3211.9083 
Loop time of 398.523 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.701 hours/ns, 2.509 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    | 397.78     | 397.78     | 397.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08922    | 0.08922    | 0.08922    |   0.0 |  0.02
Output  | 0.00012802 | 0.00012802 | 0.00012802 |   0.0 |  0.00
Modify  | 0.56402    | 0.56402    | 0.56402    |   0.0 |  0.14
Other   |            | 0.08703    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263610
Ave neighs/atom = 157.95125
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 = 332.997627836382, Press = -40.1031084369787
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58270.917   -58270.917    -58613.46    -58613.46    331.29444    331.29444    45381.963    45381.963   -3211.9083   -3211.9083 
    8000   -58259.374   -58259.374   -58611.517   -58611.517    340.57991    340.57991    45317.986    45317.986    3754.6986    3754.6986 
Loop time of 408.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.334 hours/ns, 2.451 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    | 407.21     | 407.21     | 407.21     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093191   | 0.093191   | 0.093191   |   0.0 |  0.02
Output  | 0.00015532 | 0.00015532 | 0.00015532 |   0.0 |  0.00
Modify  | 0.59996    | 0.59996    | 0.59996    |   0.0 |  0.15
Other   |            | 0.1019     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263688
Ave neighs/atom = 157.96100
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 = 333.082758150379, Press = -14.7602677853218
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58259.374   -58259.374   -58611.517   -58611.517    340.57991    340.57991    45317.986    45317.986    3754.6986    3754.6986 
    9000   -58268.163   -58268.163    -58613.66    -58613.66    334.15123    334.15123    45349.896    45349.896    39.192384    39.192384 
Loop time of 429.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.201 ns/day, 119.407 hours/ns, 2.326 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    | 429.03     | 429.03     | 429.03     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094936   | 0.094936   | 0.094936   |   0.0 |  0.02
Output  | 0.00023766 | 0.00023766 | 0.00023766 |   0.0 |  0.00
Modify  | 0.63601    | 0.63601    | 0.63601    |   0.0 |  0.15
Other   |            | 0.1006     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263764
Ave neighs/atom = 157.97050
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 = 333.021012768415, Press = 3.91748433231795
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58268.163   -58268.163    -58613.66    -58613.66    334.15123    334.15123    45349.896    45349.896    39.192384    39.192384 
   10000   -58265.451   -58265.451   -58607.653   -58607.653    330.96478    330.96478    45355.969    45355.969   -63.677922   -63.677922 
Loop time of 479.907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.308 hours/ns, 2.084 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    | 478.98     | 478.98     | 478.98     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10036    | 0.10036    | 0.10036    |   0.0 |  0.02
Output  | 0.00014662 | 0.00014662 | 0.00014662 |   0.0 |  0.00
Modify  | 0.71829    | 0.71829    | 0.71829    |   0.0 |  0.15
Other   |            | 0.1039     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263654
Ave neighs/atom = 157.95675
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 = 333.129799194619, Press = -10.7830055803592
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58265.451   -58265.451   -58607.653   -58607.653    330.96478    330.96478    45355.969    45355.969   -63.677922   -63.677922 
   11000   -58256.913   -58256.913   -58601.917   -58601.917    333.67485    333.67485    45347.131    45347.131    1203.8102    1203.8102 
Loop time of 479.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.157 hours/ns, 2.086 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    | 478.47     | 478.47     | 478.47     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099076   | 0.099076   | 0.099076   |   0.0 |  0.02
Output  | 0.00020653 | 0.00020653 | 0.00020653 |   0.0 |  0.00
Modify  | 0.70354    | 0.70354    | 0.70354    |   0.0 |  0.15
Other   |            | 0.09572    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263696
Ave neighs/atom = 157.96200
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 = 333.186631788903, Press = -1.71379728122811
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58256.913   -58256.913   -58601.917   -58601.917    333.67485    333.67485    45347.131    45347.131    1203.8102    1203.8102 
   12000   -58266.378   -58266.378   -58611.285   -58611.285    333.58152    333.58152    45355.869    45355.869   -590.50879   -590.50879 
Loop time of 478.896 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.027 hours/ns, 2.088 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    | 478        | 478        | 478        |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098331   | 0.098331   | 0.098331   |   0.0 |  0.02
Output  | 0.00013509 | 0.00013509 | 0.00013509 |   0.0 |  0.00
Modify  | 0.70749    | 0.70749    | 0.70749    |   0.0 |  0.15
Other   |            | 0.09439    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263694
Ave neighs/atom = 157.96175
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 = 333.349362825644, Press = -0.377846859744136
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58266.378   -58266.378   -58611.285   -58611.285    333.58152    333.58152    45355.869    45355.869   -590.50879   -590.50879 
   13000   -58259.585   -58259.585   -58606.816   -58606.816    335.82869    335.82869     45356.97     45356.97   -186.58766   -186.58766 
Loop time of 479.085 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.079 hours/ns, 2.087 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    | 478.18     | 478.18     | 478.18     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098836   | 0.098836   | 0.098836   |   0.0 |  0.02
Output  | 0.00013489 | 0.00013489 | 0.00013489 |   0.0 |  0.00
Modify  | 0.70741    | 0.70741    | 0.70741    |   0.0 |  0.15
Other   |            | 0.09488    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
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 = 333.509443486574, Press = -3.78327298356263
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58259.585   -58259.585   -58606.816   -58606.816    335.82869    335.82869     45356.97     45356.97   -186.58766   -186.58766 
   14000    -58260.18    -58260.18   -58605.889   -58605.889    334.35688    334.35688     45354.79     45354.79   -102.36849   -102.36849 
Loop time of 478.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 132.976 hours/ns, 2.089 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    | 477.81     | 477.81     | 477.81     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097163   | 0.097163   | 0.097163   |   0.0 |  0.02
Output  | 0.00013513 | 0.00013513 | 0.00013513 |   0.0 |  0.00
Modify  | 0.71006    | 0.71006    | 0.71006    |   0.0 |  0.15
Other   |            | 0.09293    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263706
Ave neighs/atom = 157.96325
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 = 333.478086346926, Press = -0.0927943005290829
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58260.18    -58260.18   -58605.889   -58605.889    334.35688    334.35688     45354.79     45354.79   -102.36849   -102.36849 
   15000   -58270.488   -58270.488   -58611.874   -58611.874    330.17562    330.17562    45378.308    45378.308   -2699.9866   -2699.9866 
Loop time of 480.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.450 hours/ns, 2.082 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    | 479.53     | 479.53     | 479.53     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098626   | 0.098626   | 0.098626   |   0.0 |  0.02
Output  | 0.00013214 | 0.00013214 | 0.00013214 |   0.0 |  0.00
Modify  | 0.69921    | 0.69921    | 0.69921    |   0.0 |  0.15
Other   |            | 0.09514    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263646
Ave neighs/atom = 157.95575
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 = 333.304055527425, Press = -4.11424654679129
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58270.488   -58270.488   -58611.874   -58611.874    330.17562    330.17562    45378.308    45378.308   -2699.9866   -2699.9866 
   16000   -58266.015   -58266.015   -58610.101   -58610.101    332.78683    332.78683    45322.357    45322.357    2623.1552    2623.1552 
Loop time of 479.547 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.207 hours/ns, 2.085 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    | 478.65     | 478.65     | 478.65     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09867    | 0.09867    | 0.09867    |   0.0 |  0.02
Output  | 0.00014406 | 0.00014406 | 0.00014406 |   0.0 |  0.00
Modify  | 0.70291    | 0.70291    | 0.70291    |   0.0 |  0.15
Other   |            | 0.09548    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263608
Ave neighs/atom = 157.95100
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 = 333.257723697578, Press = -7.09545614099831
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58266.015   -58266.015   -58610.101   -58610.101    332.78683    332.78683    45322.357    45322.357    2623.1552    2623.1552 
   17000   -58262.346   -58262.346   -58607.351   -58607.351    333.67631    333.67631     45349.96     45349.96   -8.8900429   -8.8900429 
Loop time of 479.081 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.078 hours/ns, 2.087 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    | 478.18     | 478.18     | 478.18     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098322   | 0.098322   | 0.098322   |   0.0 |  0.02
Output  | 0.00014156 | 0.00014156 | 0.00014156 |   0.0 |  0.00
Modify  | 0.70586    | 0.70586    | 0.70586    |   0.0 |  0.15
Other   |            | 0.09427    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263674
Ave neighs/atom = 157.95925
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 = 333.107181823607, Press = 6.53747495153628
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58262.346   -58262.346   -58607.351   -58607.351    333.67631    333.67631     45349.96     45349.96   -8.8900429   -8.8900429 
   18000   -58267.226   -58267.226   -58606.947   -58606.947    328.56512    328.56512    45376.009    45376.009   -2452.3711   -2452.3711 
Loop time of 478.693 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 132.970 hours/ns, 2.089 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    | 477.79     | 477.79     | 477.79     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09807    | 0.09807    | 0.09807    |   0.0 |  0.02
Output  | 0.00013177 | 0.00013177 | 0.00013177 |   0.0 |  0.00
Modify  | 0.70871    | 0.70871    | 0.70871    |   0.0 |  0.15
Other   |            | 0.09362    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263680
Ave neighs/atom = 157.96000
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 = 333.126343700272, Press = -3.18659123520016
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58267.226   -58267.226   -58606.947   -58606.947    328.56512    328.56512    45376.009    45376.009   -2452.3711   -2452.3711 
   19000   -58256.916   -58256.916   -58606.144   -58606.144    337.76094    337.76094    45345.737    45345.737    1233.4207    1233.4207 
Loop time of 477.921 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.756 hours/ns, 2.092 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    | 477.02     | 477.02     | 477.02     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098158   | 0.098158   | 0.098158   |   0.0 |  0.02
Output  | 0.00013394 | 0.00013394 | 0.00013394 |   0.0 |  0.00
Modify  | 0.70801    | 0.70801    | 0.70801    |   0.0 |  0.15
Other   |            | 0.09395    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263676
Ave neighs/atom = 157.95950
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 = 333.232273797991, Press = -2.18378125023159
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58256.916   -58256.916   -58606.144   -58606.144    337.76094    337.76094    45345.737    45345.737    1233.4207    1233.4207 
   20000   -58268.127   -58268.127   -58607.142   -58607.142    327.88325    327.88325     45346.67     45346.67     289.4195     289.4195 
Loop time of 477.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.653 hours/ns, 2.094 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    | 476.65     | 476.65     | 476.65     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097992   | 0.097992   | 0.097992   |   0.0 |  0.02
Output  | 0.00014391 | 0.00014391 | 0.00014391 |   0.0 |  0.00
Modify  | 0.70847    | 0.70847    | 0.70847    |   0.0 |  0.15
Other   |            | 0.09377    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263704
Ave neighs/atom = 157.96300
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 = 333.280524890595, Press = -0.964648091787625
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58268.127   -58268.127   -58607.142   -58607.142    327.88325    327.88325     45346.67     45346.67     289.4195     289.4195 
   21000   -58272.023   -58272.023   -58611.613   -58611.613    328.43947    328.43947     45342.71     45342.71    337.60923    337.60923 
Loop time of 478.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.795 hours/ns, 2.092 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    | 477.16     | 477.16     | 477.16     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098664   | 0.098664   | 0.098664   |   0.0 |  0.02
Output  | 0.00013787 | 0.00013787 | 0.00013787 |   0.0 |  0.00
Modify  | 0.705      | 0.705      | 0.705      |   0.0 |  0.15
Other   |            | 0.09535    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263632
Ave neighs/atom = 157.95400
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 = 333.301823417412, Press = -0.204822544379498
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58272.023   -58272.023   -58611.613   -58611.613    328.43947    328.43947     45342.71     45342.71    337.60923    337.60923 
   22000   -58262.752   -58262.752   -58610.896   -58610.896    336.71265    336.71265    45361.842    45361.842   -1089.1289   -1089.1289 
Loop time of 479.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.293 hours/ns, 2.084 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    | 478.97     | 478.97     | 478.97     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10209    | 0.10209    | 0.10209    |   0.0 |  0.02
Output  | 0.00013399 | 0.00013399 | 0.00013399 |   0.0 |  0.00
Modify  | 0.68217    | 0.68217    | 0.68217    |   0.0 |  0.14
Other   |            | 0.1051     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
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 = 333.225673826551, Press = -1.34348093658194
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58262.752   -58262.752   -58610.896   -58610.896    336.71265    336.71265    45361.842    45361.842   -1089.1289   -1089.1289 
   23000    -58270.09    -58270.09   -58610.174   -58610.174    328.91659    328.91659    45339.275    45339.275    806.53479    806.53479 
Loop time of 478.275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.854 hours/ns, 2.091 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    | 477.37     | 477.37     | 477.37     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099109   | 0.099109   | 0.099109   |   0.0 |  0.02
Output  | 0.00013503 | 0.00013503 | 0.00013503 |   0.0 |  0.00
Modify  | 0.70678    | 0.70678    | 0.70678    |   0.0 |  0.15
Other   |            | 0.09479    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263692
Ave neighs/atom = 157.96150
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 = 333.137637268394, Press = -3.10645238675201
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58270.09    -58270.09   -58610.174   -58610.174    328.91659    328.91659    45339.275    45339.275    806.53479    806.53479 
   24000   -58269.893   -58269.893   -58612.702   -58612.702    331.55267    331.55267      45340.9      45340.9    676.93535    676.93535 
Loop time of 478.707 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 132.974 hours/ns, 2.089 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    | 477.81     | 477.81     | 477.81     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098967   | 0.098967   | 0.098967   |   0.0 |  0.02
Output  | 0.00014715 | 0.00014715 | 0.00014715 |   0.0 |  0.00
Modify  | 0.70434    | 0.70434    | 0.70434    |   0.0 |  0.15
Other   |            | 0.0956     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
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 = 333.119855448506, Press = 2.75422633644577
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58269.893   -58269.893   -58612.702   -58612.702    331.55267    331.55267      45340.9      45340.9    676.93535    676.93535 
   25000   -58262.435   -58262.435   -58603.349   -58603.349    329.71975    329.71975    45387.019    45387.019   -3090.7571   -3090.7571 
Loop time of 477.891 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.747 hours/ns, 2.093 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    | 476.99     | 476.99     | 476.99     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098337   | 0.098337   | 0.098337   |   0.0 |  0.02
Output  | 0.00013606 | 0.00013606 | 0.00013606 |   0.0 |  0.00
Modify  | 0.70673    | 0.70673    | 0.70673    |   0.0 |  0.15
Other   |            | 0.09443    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263678
Ave neighs/atom = 157.95975
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 = 333.150580663028, Press = -3.24757871776428
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58262.435   -58262.435   -58603.349   -58603.349    329.71975    329.71975    45387.019    45387.019   -3090.7571   -3090.7571 
   26000     -58261.5     -58261.5   -58605.522   -58605.522    332.72513    332.72513    45316.026    45316.026    3819.1876    3819.1876 
Loop time of 477.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.708 hours/ns, 2.093 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    | 476.85     | 476.85     | 476.85     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098975   | 0.098975   | 0.098975   |   0.0 |  0.02
Output  | 0.00013482 | 0.00013482 | 0.00013482 |   0.0 |  0.00
Modify  | 0.70918    | 0.70918    | 0.70918    |   0.0 |  0.15
Other   |            | 0.09464    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26364e+06 ave 1.26364e+06 max 1.26364e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263640
Ave neighs/atom = 157.95500
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 = 333.186923569999, Press = -2.21974865329358
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000     -58261.5     -58261.5   -58605.522   -58605.522    332.72513    332.72513    45316.026    45316.026    3819.1876    3819.1876 
   27000   -58268.535   -58268.535   -58614.105   -58614.105    334.22209    334.22209    45355.089    45355.089   -539.54434   -539.54434 
Loop time of 477.266 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.574 hours/ns, 2.095 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    | 476.36     | 476.36     | 476.36     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09835    | 0.09835    | 0.09835    |   0.0 |  0.02
Output  | 0.00013725 | 0.00013725 | 0.00013725 |   0.0 |  0.00
Modify  | 0.70863    | 0.70863    | 0.70863    |   0.0 |  0.15
Other   |            | 0.09389    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
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 = 333.251549721133, Press = 0.936489622022519
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58268.535   -58268.535   -58614.105   -58614.105    334.22209    334.22209    45355.089    45355.089   -539.54434   -539.54434 
   28000   -58269.535   -58269.535   -58614.566   -58614.566    333.70135    333.70135      45351.6      45351.6    33.255404    33.255404 
Loop time of 478.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.927 hours/ns, 2.090 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    | 477.64     | 477.64     | 477.64     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099169   | 0.099169   | 0.099169   |   0.0 |  0.02
Output  | 0.0001456  | 0.0001456  | 0.0001456  |   0.0 |  0.00
Modify  | 0.70318    | 0.70318    | 0.70318    |   0.0 |  0.15
Other   |            | 0.09667    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263728
Ave neighs/atom = 157.96600
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 = 333.261455445249, Press = -1.65503862249135
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58269.535   -58269.535   -58614.566   -58614.566    333.70135    333.70135      45351.6      45351.6    33.255404    33.255404 
   29000   -58263.587   -58263.587   -58606.855   -58606.855    331.99636    331.99636    45340.745    45340.745    1068.4131    1068.4131 
Loop time of 477.776 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.716 hours/ns, 2.093 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    | 476.87     | 476.87     | 476.87     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097809   | 0.097809   | 0.097809   |   0.0 |  0.02
Output  | 0.000134   | 0.000134   | 0.000134   |   0.0 |  0.00
Modify  | 0.71053    | 0.71053    | 0.71053    |   0.0 |  0.15
Other   |            | 0.09305    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263672
Ave neighs/atom = 157.95900
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 = 333.188694644122, Press = -0.587454190527687
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58263.587   -58263.587   -58606.855   -58606.855    331.99636    331.99636    45340.745    45340.745    1068.4131    1068.4131 
   30000   -58274.244   -58274.244    -58611.48    -58611.48    326.16225    326.16225    45359.707    45359.707   -968.60966   -968.60966 
Loop time of 446.908 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.141 hours/ns, 2.238 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    | 446.06     | 446.06     | 446.06     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096793   | 0.096793   | 0.096793   |   0.0 |  0.02
Output  | 0.00013961 | 0.00013961 | 0.00013961 |   0.0 |  0.00
Modify  | 0.65877    | 0.65877    | 0.65877    |   0.0 |  0.15
Other   |            | 0.09152    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263738
Ave neighs/atom = 157.96725
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 = 333.158473138875, Press = 0.368505364441718
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58274.244   -58274.244    -58611.48    -58611.48    326.16225    326.16225    45359.707    45359.707   -968.60966   -968.60966 
   31000     -58262.7     -58262.7   -58605.846   -58605.846    331.87858    331.87858    45365.467    45365.467   -1010.9229   -1010.9229 
Loop time of 416.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.207 ns/day, 115.783 hours/ns, 2.399 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    | 416.01     | 416.01     | 416.01     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096645   | 0.096645   | 0.096645   |   0.0 |  0.02
Output  | 0.0001303  | 0.0001303  | 0.0001303  |   0.0 |  0.00
Modify  | 0.61286    | 0.61286    | 0.61286    |   0.0 |  0.15
Other   |            | 0.09442    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263662
Ave neighs/atom = 157.95775
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 = 333.125193542911, Press = -4.87671157255086
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000     -58262.7     -58262.7   -58605.846   -58605.846    331.87858    331.87858    45365.467    45365.467   -1010.9229   -1010.9229 
   32000   -58256.126   -58256.126   -58607.201   -58607.201    339.54734    339.54734    45322.736    45322.736       2956.9       2956.9 
Loop time of 415.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.208 ns/day, 115.385 hours/ns, 2.407 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    | 414.6      | 414.6      | 414.6      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095213   | 0.095213   | 0.095213   |   0.0 |  0.02
Output  | 0.00015001 | 0.00015001 | 0.00015001 |   0.0 |  0.00
Modify  | 0.6034     | 0.6034     | 0.6034     |   0.0 |  0.15
Other   |            | 0.09058    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263700
Ave neighs/atom = 157.96250
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 = 333.139687363902, Press = 0.926968699601525
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58256.126   -58256.126   -58607.201   -58607.201    339.54734    339.54734    45322.736    45322.736       2956.9       2956.9 
   33000   -58265.917   -58265.917   -58610.267   -58610.267    333.04235    333.04235    45374.245    45374.245   -2212.1499   -2212.1499 
Loop time of 398.493 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.693 hours/ns, 2.509 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    | 397.74     | 397.74     | 397.74     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09214    | 0.09214    | 0.09214    |   0.0 |  0.02
Output  | 0.00013681 | 0.00013681 | 0.00013681 |   0.0 |  0.00
Modify  | 0.57546    | 0.57546    | 0.57546    |   0.0 |  0.14
Other   |            | 0.08718    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263718
Ave neighs/atom = 157.96475
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 = 333.17462267676, Press = 1.10220754956536
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58265.917   -58265.917   -58610.267   -58610.267    333.04235    333.04235    45374.245    45374.245   -2212.1499   -2212.1499 
   34000   -58261.022   -58261.022   -58606.558   -58606.558    334.18907    334.18907    45355.118    45355.118   -267.55105   -267.55105 
Loop time of 398.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.772 hours/ns, 2.508 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    | 398.02     | 398.02     | 398.02     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092484   | 0.092484   | 0.092484   |   0.0 |  0.02
Output  | 0.00013111 | 0.00013111 | 0.00013111 |   0.0 |  0.00
Modify  | 0.5767     | 0.5767     | 0.5767     |   0.0 |  0.14
Other   |            | 0.08792    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263668
Ave neighs/atom = 157.95850
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 = 333.22901115171, Press = -2.37189340282263
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58261.022   -58261.022   -58606.558   -58606.558    334.18907    334.18907    45355.118    45355.118   -267.55105   -267.55105 
   35000   -58259.797   -58259.797   -58605.316   -58605.316    334.17328    334.17328     45350.61     45350.61    666.73084    666.73084 
Loop time of 398.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.832 hours/ns, 2.506 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    | 398.23     | 398.23     | 398.23     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092618   | 0.092618   | 0.092618   |   0.0 |  0.02
Output  | 0.00012827 | 0.00012827 | 0.00012827 |   0.0 |  0.00
Modify  | 0.57841    | 0.57841    | 0.57841    |   0.0 |  0.14
Other   |            | 0.08834    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263686
Ave neighs/atom = 157.96075
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 = 333.231115371055, Press = -0.3316128322831
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58259.797   -58259.797   -58605.316   -58605.316    334.17328    334.17328     45350.61     45350.61    666.73084    666.73084 
   36000   -58268.397   -58268.397   -58610.729   -58610.729    331.09087    331.09087    45350.791    45350.791   -244.13166   -244.13166 
Loop time of 397.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.500 hours/ns, 2.514 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    | 397.05     | 397.05     | 397.05     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090752   | 0.090752   | 0.090752   |   0.0 |  0.02
Output  | 0.00011776 | 0.00011776 | 0.00011776 |   0.0 |  0.00
Modify  | 0.56788    | 0.56788    | 0.56788    |   0.0 |  0.14
Other   |            | 0.08566    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263682
Ave neighs/atom = 157.96025
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 = 333.199295642602, Press = -0.918327889746846
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58268.397   -58268.397   -58610.729   -58610.729    331.09087    331.09087    45350.791    45350.791   -244.13166   -244.13166 
   37000   -58264.692   -58264.692   -58611.265   -58611.265    335.19259    335.19259    45355.704    45355.704   -725.88537   -725.88537 
Loop time of 398.666 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.741 hours/ns, 2.508 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    | 397.91     | 397.91     | 397.91     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092539   | 0.092539   | 0.092539   |   0.0 |  0.02
Output  | 0.00013078 | 0.00013078 | 0.00013078 |   0.0 |  0.00
Modify  | 0.57622    | 0.57622    | 0.57622    |   0.0 |  0.14
Other   |            | 0.08733    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263690
Ave neighs/atom = 157.96125
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 = 333.172621022008, Press = -0.892032464547665
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58264.692   -58264.692   -58611.265   -58611.265    335.19259    335.19259    45355.704    45355.704   -725.88537   -725.88537 
   38000   -58264.243   -58264.243   -58608.672   -58608.672    333.11868    333.11868    45354.702    45354.702   -180.57928   -180.57928 
Loop time of 399.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 110.961 hours/ns, 2.503 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    | 398.7      | 398.7      | 398.7      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092267   | 0.092267   | 0.092267   |   0.0 |  0.02
Output  | 0.00013081 | 0.00013081 | 0.00013081 |   0.0 |  0.00
Modify  | 0.57575    | 0.57575    | 0.57575    |   0.0 |  0.14
Other   |            | 0.08727    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263696
Ave neighs/atom = 157.96200
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 = 333.121482348022, Press = -0.877433786659502
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58264.243   -58264.243   -58608.672   -58608.672    333.11868    333.11868    45354.702    45354.702   -180.57928   -180.57928 
   39000   -58269.426   -58269.426   -58610.871   -58610.871    330.23357    330.23357     45326.94     45326.94    2304.7249    2304.7249 
Loop time of 398.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.778 hours/ns, 2.508 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    | 398.04     | 398.04     | 398.04     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09225    | 0.09225    | 0.09225    |   0.0 |  0.02
Output  | 0.00014143 | 0.00014143 | 0.00014143 |   0.0 |  0.00
Modify  | 0.5765     | 0.5765     | 0.5765     |   0.0 |  0.14
Other   |            | 0.08778    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263666
Ave neighs/atom = 157.95825
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 = 333.115501121513, Press = -1.04571500863696
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58269.426   -58269.426   -58610.871   -58610.871    330.23357    330.23357     45326.94     45326.94    2304.7249    2304.7249 
   40000   -58258.161   -58258.161    -58606.58    -58606.58    336.97803    336.97803    45355.833    45355.833    -86.35063    -86.35063 
Loop time of 398.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.609 hours/ns, 2.511 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    | 397.44     | 397.44     | 397.44     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09174    | 0.09174    | 0.09174    |   0.0 |  0.02
Output  | 0.00013052 | 0.00013052 | 0.00013052 |   0.0 |  0.00
Modify  | 0.57398    | 0.57398    | 0.57398    |   0.0 |  0.14
Other   |            | 0.08694    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263684
Ave neighs/atom = 157.96050
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 = 333.135725691191, Press = 1.02908487417903
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58258.161   -58258.161    -58606.58    -58606.58    336.97803    336.97803    45355.833    45355.833    -86.35063    -86.35063 
   41000   -58266.665   -58266.665   -58609.537   -58609.537    331.61282    331.61282    45373.323    45373.323    -2041.004    -2041.004 
Loop time of 397.375 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.382 hours/ns, 2.517 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    | 396.63     | 396.63     | 396.63     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090256   | 0.090256   | 0.090256   |   0.0 |  0.02
Output  | 0.00012816 | 0.00012816 | 0.00012816 |   0.0 |  0.00
Modify  | 0.5663     | 0.5663     | 0.5663     |   0.0 |  0.14
Other   |            | 0.08468    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263686
Ave neighs/atom = 157.96075
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 = 333.151186435755, Press = -2.08515571733098
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58266.665   -58266.665   -58609.537   -58609.537    331.61282    331.61282    45373.323    45373.323    -2041.004    -2041.004 
   42000   -58263.243   -58263.243    -58611.01    -58611.01    336.34781    336.34781    45311.378    45311.378    4022.1757    4022.1757 
Loop time of 397.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.338 hours/ns, 2.518 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    | 396.47     | 396.47     | 396.47     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090696   | 0.090696   | 0.090696   |   0.0 |  0.02
Output  | 0.00012869 | 0.00012869 | 0.00012869 |   0.0 |  0.00
Modify  | 0.56691    | 0.56691    | 0.56691    |   0.0 |  0.14
Other   |            | 0.08516    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263702
Ave neighs/atom = 157.96275
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 = 333.198519549283, Press = -1.40874366118507
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58263.243   -58263.243    -58611.01    -58611.01    336.34781    336.34781    45311.378    45311.378    4022.1757    4022.1757 
   43000   -58263.087   -58263.087   -58610.059   -58610.059    335.57858    335.57858    45361.001    45361.001   -865.90804   -865.90804 
Loop time of 397.585 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.440 hours/ns, 2.515 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    | 396.84     | 396.84     | 396.84     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090324   | 0.090324   | 0.090324   |   0.0 |  0.02
Output  | 0.00013076 | 0.00013076 | 0.00013076 |   0.0 |  0.00
Modify  | 0.56725    | 0.56725    | 0.56725    |   0.0 |  0.14
Other   |            | 0.08524    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263742
Ave neighs/atom = 157.96775
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 = 333.198006552885, Press = 2.1194064509995
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58263.087   -58263.087   -58610.059   -58610.059    335.57858    335.57858    45361.001    45361.001   -865.90804   -865.90804 
   44000   -58273.935   -58273.935   -58614.826   -58614.826    329.69721    329.69721    45356.473    45356.473   -1176.8905   -1176.8905 
Loop time of 397.631 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.453 hours/ns, 2.515 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    | 396.89     | 396.89     | 396.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090884   | 0.090884   | 0.090884   |   0.0 |  0.02
Output  | 0.00013683 | 0.00013683 | 0.00013683 |   0.0 |  0.00
Modify  | 0.5686     | 0.5686     | 0.5686     |   0.0 |  0.14
Other   |            | 0.0853     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26370e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263704
Ave neighs/atom = 157.96300
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 = 333.180723590476, Press = -1.67785839574377
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58273.935   -58273.935   -58614.826   -58614.826    329.69721    329.69721    45356.473    45356.473   -1176.8905   -1176.8905 
   45000    -58263.81    -58263.81   -58609.021   -58609.021    333.87556    333.87556    45341.144    45341.144    1164.0345    1164.0345 
Loop time of 396.868 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.241 hours/ns, 2.520 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    | 396.13     | 396.13     | 396.13     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090694   | 0.090694   | 0.090694   |   0.0 |  0.02
Output  | 0.00013009 | 0.00013009 | 0.00013009 |   0.0 |  0.00
Modify  | 0.56627    | 0.56627    | 0.56627    |   0.0 |  0.14
Other   |            | 0.08464    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263676
Ave neighs/atom = 157.95950
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 = 333.15924450412, Press = -0.703146425418511
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000    -58263.81    -58263.81   -58609.021   -58609.021    333.87556    333.87556    45341.144    45341.144    1164.0345    1164.0345 
   46000   -58269.807   -58269.807   -58613.743   -58613.743    332.64237    332.64237    45357.994    45357.994   -874.00664   -874.00664 
Loop time of 398.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.591 hours/ns, 2.512 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    | 397.38     | 397.38     | 397.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091625   | 0.091625   | 0.091625   |   0.0 |  0.02
Output  | 0.00012963 | 0.00012963 | 0.00012963 |   0.0 |  0.00
Modify  | 0.57232    | 0.57232    | 0.57232    |   0.0 |  0.14
Other   |            | 0.08618    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263726
Ave neighs/atom = 157.96575
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 = 333.120183002705, Press = -0.724995816558049
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -58269.807   -58269.807   -58613.743   -58613.743    332.64237    332.64237    45357.994    45357.994   -874.00664   -874.00664 
   47000    -58269.27    -58269.27     -58611.2     -58611.2    330.70164    330.70164    45327.836    45327.836    2172.4812    2172.4812 
Loop time of 397.419 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.394 hours/ns, 2.516 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    | 396.67     | 396.67     | 396.67     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092049   | 0.092049   | 0.092049   |   0.0 |  0.02
Output  | 0.00012976 | 0.00012976 | 0.00012976 |   0.0 |  0.00
Modify  | 0.5734     | 0.5734     | 0.5734     |   0.0 |  0.14
Other   |            | 0.08656    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263712
Ave neighs/atom = 157.96400
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 = 333.111420226642, Press = -0.6949791691731
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000    -58269.27    -58269.27     -58611.2     -58611.2    330.70164    330.70164    45327.836    45327.836    2172.4812    2172.4812 
   48000   -58262.264   -58262.264   -58608.199   -58608.199    334.57592    334.57592    45365.311    45365.311   -1343.3705   -1343.3705 
Loop time of 397.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.488 hours/ns, 2.514 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    | 397.01     | 397.01     | 397.01     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091807   | 0.091807   | 0.091807   |   0.0 |  0.02
Output  | 0.00012759 | 0.00012759 | 0.00012759 |   0.0 |  0.00
Modify  | 0.57279    | 0.57279    | 0.57279    |   0.0 |  0.14
Other   |            | 0.08614    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263726
Ave neighs/atom = 157.96575
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 = 333.122784721394, Press = 0.675779279676248
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -58262.264   -58262.264   -58608.199   -58608.199    334.57592    334.57592    45365.311    45365.311   -1343.3705   -1343.3705 
   49000   -58265.918   -58265.918    -58610.73    -58610.73    333.48932    333.48932    45360.814    45360.814   -1514.0787   -1514.0787 
Loop time of 397.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.289 hours/ns, 2.519 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    | 396.29     | 396.29     | 396.29     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091747   | 0.091747   | 0.091747   |   0.0 |  0.02
Output  | 0.00014256 | 0.00014256 | 0.00014256 |   0.0 |  0.00
Modify  | 0.57364    | 0.57364    | 0.57364    |   0.0 |  0.14
Other   |            | 0.08632    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263660
Ave neighs/atom = 157.95750
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 = 333.142058385972, Press = -2.14938544770162
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -58265.918   -58265.918    -58610.73    -58610.73    333.48932    333.48932    45360.814    45360.814   -1514.0787   -1514.0787 
   50000   -58261.349   -58261.349   -58606.424   -58606.424    333.74446    333.74446     45329.19     45329.19    2308.3302    2308.3302 
Loop time of 397.654 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.460 hours/ns, 2.515 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    | 396.9      | 396.9      | 396.9      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091467   | 0.091467   | 0.091467   |   0.0 |  0.02
Output  | 0.00014237 | 0.00014237 | 0.00014237 |   0.0 |  0.00
Modify  | 0.572      | 0.572      | 0.572      |   0.0 |  0.14
Other   |            | 0.08622    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263660
Ave neighs/atom = 157.95750
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
45351.5921504399

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0