# 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 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498
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 (54.309498 54.309498 54.309498)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_113686039439_005#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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    160187.03    160187.03    2158.9601    2158.9601 
    1000   -36365.517   -36365.517   -36700.882   -36700.882    324.35275    324.35275    160700.01    160700.01    297.69569    297.69569 
Loop time of 12.5546 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.882 ns/day, 3.487 hours/ns, 79.652 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.147     | 12.147     | 12.147     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050446   | 0.050446   | 0.050446   |   0.0 |  0.40
Output  | 5.68e-05   | 5.68e-05   | 5.68e-05   |   0.0 |  0.00
Modify  | 0.32101    | 0.32101    | 0.32101    |   0.0 |  2.56
Other   |            | 0.0362     |            |       |  0.29

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36365.517   -36365.517   -36700.882   -36700.882    324.35275    324.35275    160700.01    160700.01    297.69569    297.69569 
    2000   -36399.452   -36399.452   -36705.375   -36705.375    295.87674    295.87674     160748.2     160748.2   -214.85841   -214.85841 
Loop time of 13.0316 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.630 ns/day, 3.620 hours/ns, 76.737 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.623     | 12.623     | 12.623     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047879   | 0.047879   | 0.047879   |   0.0 |  0.37
Output  | 7.63e-05   | 7.63e-05   | 7.63e-05   |   0.0 |  0.00
Modify  | 0.32637    | 0.32637    | 0.32637    |   0.0 |  2.50
Other   |            | 0.034      |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274936.0 ave      274936 max      274936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274936
Ave neighs/atom = 34.367000
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36399.452   -36399.452   -36705.375   -36705.375    295.87674    295.87674     160748.2     160748.2   -214.85841   -214.85841 
    3000   -36385.607   -36385.607   -36718.701   -36718.701    322.15603    322.15603    160787.58    160787.58   -309.28541   -309.28541 
Loop time of 12.4355 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.948 ns/day, 3.454 hours/ns, 80.415 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    | 12.057     | 12.057     | 12.057     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046091   | 0.046091   | 0.046091   |   0.0 |  0.37
Output  | 5.5e-05    | 5.5e-05    | 5.5e-05    |   0.0 |  0.00
Modify  | 0.30012    | 0.30012    | 0.30012    |   0.0 |  2.41
Other   |            | 0.03259    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      275022.0 ave      275022 max      275022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275022
Ave neighs/atom = 34.377750
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36385.607   -36385.607   -36718.701   -36718.701    322.15603    322.15603    160787.58    160787.58   -309.28541   -309.28541 
    4000   -36390.833   -36390.833   -36710.024   -36710.024    308.70965    308.70965    160859.76    160859.76   -805.07305   -805.07305 
Loop time of 11.8109 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.315 ns/day, 3.281 hours/ns, 84.668 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    | 11.449     | 11.449     | 11.449     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043171   | 0.043171   | 0.043171   |   0.0 |  0.37
Output  | 4.28e-05   | 4.28e-05   | 4.28e-05   |   0.0 |  0.00
Modify  | 0.28762    | 0.28762    | 0.28762    |   0.0 |  2.44
Other   |            | 0.03085    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274588.0 ave      274588 max      274588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274588
Ave neighs/atom = 34.323500
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36390.833   -36390.833   -36710.024   -36710.024    308.70965    308.70965    160859.76    160859.76   -805.07305   -805.07305 
    5000   -36390.905   -36390.905    -36707.07    -36707.07    305.78274    305.78274    160708.04    160708.04    281.97514    281.97514 
Loop time of 11.6408 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.422 ns/day, 3.234 hours/ns, 85.905 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.283     | 11.283     | 11.283     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042039   | 0.042039   | 0.042039   |   0.0 |  0.36
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.28552    | 0.28552    | 0.28552    |   0.0 |  2.45
Other   |            | 0.03027    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274714.0 ave      274714 max      274714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274714
Ave neighs/atom = 34.339250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.882822924776, Press = -610.603189029907
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36390.905   -36390.905    -36707.07    -36707.07    305.78274    305.78274    160708.04    160708.04    281.97514    281.97514 
    6000   -36383.508   -36383.508   -36722.443   -36722.443    327.80562    327.80562    160647.78    160647.78    758.08887    758.08887 
Loop time of 11.0116 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.846 ns/day, 3.059 hours/ns, 90.813 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    | 10.667     | 10.667     | 10.667     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039709   | 0.039709   | 0.039709   |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27614    | 0.27614    | 0.27614    |   0.0 |  2.51
Other   |            | 0.02858    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274554.0 ave      274554 max      274554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274554
Ave neighs/atom = 34.319250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810902885702, Press = -29.6211901745509
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36383.508   -36383.508   -36722.443   -36722.443    327.80562    327.80562    160647.78    160647.78    758.08887    758.08887 
    7000   -36393.075   -36393.075   -36708.906   -36708.906    305.46045    305.46045    160734.52    160734.52   -39.393741   -39.393741 
Loop time of 11.3342 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.623 ns/day, 3.148 hours/ns, 88.228 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    | 10.98      | 10.98      | 10.98      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041739   | 0.041739   | 0.041739   |   0.0 |  0.37
Output  | 5.15e-05   | 5.15e-05   | 5.15e-05   |   0.0 |  0.00
Modify  | 0.28284    | 0.28284    | 0.28284    |   0.0 |  2.50
Other   |            | 0.02928    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274312.0 ave      274312 max      274312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274312
Ave neighs/atom = 34.289000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.962233195833, Press = -13.2166597788717
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36393.075   -36393.075   -36708.906   -36708.906    305.46045    305.46045    160734.52    160734.52   -39.393741   -39.393741 
    8000   -36383.778   -36383.778   -36706.797   -36706.797    312.41163    312.41163    160793.91    160793.91   -348.48939   -348.48939 
Loop time of 11.4555 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.542 ns/day, 3.182 hours/ns, 87.294 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    | 11.1       | 11.1       | 11.1       |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041083   | 0.041083   | 0.041083   |   0.0 |  0.36
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.28522    | 0.28522    | 0.28522    |   0.0 |  2.49
Other   |            | 0.02961    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274992.0 ave      274992 max      274992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274992
Ave neighs/atom = 34.374000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.974293111265, Press = -9.52517288680634
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36383.778   -36383.778   -36706.797   -36706.797    312.41163    312.41163    160793.91    160793.91   -348.48939   -348.48939 
    9000   -36392.121   -36392.121   -36710.675   -36710.675    308.09359    308.09359    160763.42    160763.42   -143.76436   -143.76436 
Loop time of 11.4491 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.546 ns/day, 3.180 hours/ns, 87.343 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    | 11.094     | 11.094     | 11.094     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040689   | 0.040689   | 0.040689   |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28469    | 0.28469    | 0.28469    |   0.0 |  2.49
Other   |            | 0.02947    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274802.0 ave      274802 max      274802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274802
Ave neighs/atom = 34.350250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.019538553459, Press = -6.73293461694474
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36392.121   -36392.121   -36710.675   -36710.675    308.09359    308.09359    160763.42    160763.42   -143.76436   -143.76436 
   10000   -36389.666   -36389.666   -36720.199   -36720.199    319.67949    319.67949    160811.13    160811.13   -418.32657   -418.32657 
Loop time of 11.3456 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.615 ns/day, 3.152 hours/ns, 88.140 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    | 10.992     | 10.992     | 10.992     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040334   | 0.040334   | 0.040334   |   0.0 |  0.36
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.28409    | 0.28409    | 0.28409    |   0.0 |  2.50
Other   |            | 0.02927    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274628.0 ave      274628 max      274628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274628
Ave neighs/atom = 34.328500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.111903863796, Press = -7.99270557337114
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36389.666   -36389.666   -36720.199   -36720.199    319.67949    319.67949    160811.13    160811.13   -418.32657   -418.32657 
   11000   -36392.167   -36392.167   -36715.393   -36715.393    312.61223    312.61223    160658.65    160658.65    540.55258    540.55258 
Loop time of 10.8389 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.971 ns/day, 3.011 hours/ns, 92.260 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    | 10.499     | 10.499     | 10.499     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038587   | 0.038587   | 0.038587   |   0.0 |  0.36
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27331    | 0.27331    | 0.27331    |   0.0 |  2.52
Other   |            | 0.02768    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274454.0 ave      274454 max      274454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274454
Ave neighs/atom = 34.306750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939744357862, Press = -7.92278665930888
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36392.167   -36392.167   -36715.393   -36715.393    312.61223    312.61223    160658.65    160658.65    540.55258    540.55258 
   12000   -36396.878   -36396.878   -36713.835   -36713.835    306.54875    306.54875    160592.54    160592.54     886.3232     886.3232 
Loop time of 10.7905 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.007 ns/day, 2.997 hours/ns, 92.675 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    | 10.453     | 10.453     | 10.453     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038235   | 0.038235   | 0.038235   |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27171    | 0.27171    | 0.27171    |   0.0 |  2.52
Other   |            | 0.02767    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274622.0 ave      274622 max      274622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274622
Ave neighs/atom = 34.327750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.986197925178, Press = -3.95486467178307
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36396.878   -36396.878   -36713.835   -36713.835    306.54875    306.54875    160592.54    160592.54     886.3232     886.3232 
   13000   -36388.968   -36388.968     -36702.7     -36702.7    303.42966    303.42966    160730.22    160730.22    42.463737    42.463737 
Loop time of 10.8688 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.949 ns/day, 3.019 hours/ns, 92.006 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.528     | 10.528     | 10.528     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039055   | 0.039055   | 0.039055   |   0.0 |  0.36
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.27371    | 0.27371    | 0.27371    |   0.0 |  2.52
Other   |            | 0.02788    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274864.0 ave      274864 max      274864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274864
Ave neighs/atom = 34.358000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.900065927726, Press = -2.71215135895441
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36388.968   -36388.968     -36702.7     -36702.7    303.42966    303.42966    160730.22    160730.22    42.463737    42.463737 
   14000   -36384.127   -36384.127   -36716.056   -36716.056    321.02895    321.02895    160751.95    160751.95   -61.275131   -61.275131 
Loop time of 10.9257 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.908 ns/day, 3.035 hours/ns, 91.527 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    | 10.585     | 10.585     | 10.585     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038551   | 0.038551   | 0.038551   |   0.0 |  0.35
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.2742     | 0.2742     | 0.2742     |   0.0 |  2.51
Other   |            | 0.02785    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274974.0 ave      274974 max      274974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274974
Ave neighs/atom = 34.371750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.85855471287, Press = -3.11317673031406
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36384.127   -36384.127   -36716.056   -36716.056    321.02895    321.02895    160751.95    160751.95   -61.275131   -61.275131 
   15000   -36389.601   -36389.601   -36707.642   -36707.642    307.59774    307.59774       160814       160814   -492.59259   -492.59259 
Loop time of 10.934 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.902 ns/day, 3.037 hours/ns, 91.458 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    | 10.593     | 10.593     | 10.593     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03867    | 0.03867    | 0.03867    |   0.0 |  0.35
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.27471    | 0.27471    | 0.27471    |   0.0 |  2.51
Other   |            | 0.02795    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274536.0 ave      274536 max      274536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274536
Ave neighs/atom = 34.317000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.993749396175, Press = -2.9003150819372
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36389.601   -36389.601   -36707.642   -36707.642    307.59774    307.59774       160814       160814   -492.59259   -492.59259 
   16000   -36383.344   -36383.344   -36711.511   -36711.511    317.39073    317.39073    160806.23    160806.23   -337.34637   -337.34637 
Loop time of 10.8841 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.938 ns/day, 3.023 hours/ns, 91.877 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    | 10.544     | 10.544     | 10.544     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038467   | 0.038467   | 0.038467   |   0.0 |  0.35
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.27405    | 0.27405    | 0.27405    |   0.0 |  2.52
Other   |            | 0.02799    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274608.0 ave      274608 max      274608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274608
Ave neighs/atom = 34.326000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.071182923544, Press = -3.12781197216651
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36383.344   -36383.344   -36711.511   -36711.511    317.39073    317.39073    160806.23    160806.23   -337.34637   -337.34637 
   17000   -36395.321   -36395.321   -36711.818   -36711.818    306.10413    306.10413    160680.65    160680.65    382.40986    382.40986 
Loop time of 10.6745 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.094 ns/day, 2.965 hours/ns, 93.681 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    | 10.34      | 10.34      | 10.34      |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037876   | 0.037876   | 0.037876   |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.26964    | 0.26964    | 0.26964    |   0.0 |  2.53
Other   |            | 0.02731    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274464.0 ave      274464 max      274464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274464
Ave neighs/atom = 34.308000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.146226857998, Press = -3.99345125234398
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36395.321   -36395.321   -36711.818   -36711.818    306.10413    306.10413    160680.65    160680.65    382.40986    382.40986 
   18000   -36387.687   -36387.687   -36714.635   -36714.635    316.21166    316.21166    160616.94    160616.94    834.17422    834.17422 
Loop time of 10.3658 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.335 ns/day, 2.879 hours/ns, 96.471 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    | 10.041     | 10.041     | 10.041     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036574   | 0.036574   | 0.036574   |   0.0 |  0.35
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.26279    | 0.26279    | 0.26279    |   0.0 |  2.54
Other   |            | 0.02593    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274766.0 ave      274766 max      274766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274766
Ave neighs/atom = 34.345750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139840442145, Press = -2.66178722762421
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36387.687   -36387.687   -36714.635   -36714.635    316.21166    316.21166    160616.94    160616.94    834.17422    834.17422 
   19000   -36390.767   -36390.767   -36713.651   -36713.651     312.2812     312.2812    160690.08    160690.08     305.0713     305.0713 
Loop time of 10.5073 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.223 ns/day, 2.919 hours/ns, 95.172 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    | 10.18      | 10.18      | 10.18      |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036913   | 0.036913   | 0.036913   |   0.0 |  0.35
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.26409    | 0.26409    | 0.26409    |   0.0 |  2.51
Other   |            | 0.02609    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274724.0 ave      274724 max      274724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274724
Ave neighs/atom = 34.340500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.190492332873, Press = -0.833903389771763
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36390.767   -36390.767   -36713.651   -36713.651     312.2812     312.2812    160690.08    160690.08     305.0713     305.0713 
   20000   -36385.705   -36385.705   -36706.892   -36706.892    310.64052    310.64052     160745.3     160745.3   -12.547038   -12.547038 
Loop time of 10.4034 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.305 ns/day, 2.890 hours/ns, 96.123 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    | 10.079     | 10.079     | 10.079     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036666   | 0.036666   | 0.036666   |   0.0 |  0.35
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26194    | 0.26194    | 0.26194    |   0.0 |  2.52
Other   |            | 0.02597    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274720.0 ave      274720 max      274720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274720
Ave neighs/atom = 34.340000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.278627865258, Press = -1.07057826119709
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36385.705   -36385.705   -36706.892   -36706.892    310.64052    310.64052     160745.3     160745.3   -12.547038   -12.547038 
   21000   -36389.625   -36389.625   -36713.031   -36713.031    312.78621    312.78621    160853.01    160853.01   -719.90156   -719.90156 
Loop time of 10.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.299 ns/day, 2.892 hours/ns, 96.052 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    | 10.086     | 10.086     | 10.086     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036499   | 0.036499   | 0.036499   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26244    | 0.26244    | 0.26244    |   0.0 |  2.52
Other   |            | 0.0258     |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274746.0 ave      274746 max      274746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274746
Ave neighs/atom = 34.343250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.313426187546, Press = -1.91695764828584
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36389.625   -36389.625   -36713.031   -36713.031    312.78621    312.78621    160853.01    160853.01   -719.90156   -719.90156 
   22000   -36388.367   -36388.367   -36716.136   -36716.136    317.00607    317.00607    160865.44    160865.44   -798.09142   -798.09142 
Loop time of 10.4862 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.239 ns/day, 2.913 hours/ns, 95.363 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    | 10.159     | 10.159     | 10.159     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036586   | 0.036586   | 0.036586   |   0.0 |  0.35
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.26413    | 0.26413    | 0.26413    |   0.0 |  2.52
Other   |            | 0.02608    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274548.0 ave      274548 max      274548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274548
Ave neighs/atom = 34.318500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.33218731369, Press = -2.92105980332377
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36388.367   -36388.367   -36716.136   -36716.136    317.00607    317.00607    160865.44    160865.44   -798.09142   -798.09142 
   23000   -36387.812   -36387.812    -36717.18    -36717.18    318.55226    318.55226    160714.21    160714.21    237.27526    237.27526 
Loop time of 10.285 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.401 ns/day, 2.857 hours/ns, 97.229 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    | 9.9617     | 9.9617     | 9.9617     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036606   | 0.036606   | 0.036606   |   0.0 |  0.36
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.26088    | 0.26088    | 0.26088    |   0.0 |  2.54
Other   |            | 0.02576    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274326.0 ave      274326 max      274326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274326
Ave neighs/atom = 34.290750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.294596477741, Press = -2.74679528999755
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36387.812   -36387.812    -36717.18    -36717.18    318.55226    318.55226    160714.21    160714.21    237.27526    237.27526 
   24000   -36390.306   -36390.306   -36708.354   -36708.354    307.60448    307.60448    160668.98    160668.98    448.69385    448.69385 
Loop time of 10.4811 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.243 ns/day, 2.911 hours/ns, 95.410 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    | 10.155     | 10.155     | 10.155     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03686    | 0.03686    | 0.03686    |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.2633     | 0.2633     | 0.2633     |   0.0 |  2.51
Other   |            | 0.02596    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274566.0 ave      274566 max      274566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274566
Ave neighs/atom = 34.320750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.253568720712, Press = -1.50422809310624
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36390.306   -36390.306   -36708.354   -36708.354    307.60448    307.60448    160668.98    160668.98    448.69385    448.69385 
   25000   -36387.276   -36387.276   -36712.037   -36712.037    314.09713    314.09713    160698.04    160698.04     344.8967     344.8967 
Loop time of 10.6289 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.129 ns/day, 2.952 hours/ns, 94.083 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    | 10.299     | 10.299     | 10.299     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037091   | 0.037091   | 0.037091   |   0.0 |  0.35
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.26627    | 0.26627    | 0.26627    |   0.0 |  2.51
Other   |            | 0.0265     |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274882.0 ave      274882 max      274882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274882
Ave neighs/atom = 34.360250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.2399374266, Press = -1.21441652908077
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36387.276   -36387.276   -36712.037   -36712.037    314.09713    314.09713    160698.04    160698.04     344.8967     344.8967 
   26000   -36390.762   -36390.762   -36714.026   -36714.026    312.64926    312.64926    160736.26    160736.26    47.885484    47.885484 
Loop time of 10.3778 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.325 ns/day, 2.883 hours/ns, 96.360 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    | 10.054     | 10.054     | 10.054     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036451   | 0.036451   | 0.036451   |   0.0 |  0.35
Output  | 5.25e-05   | 5.25e-05   | 5.25e-05   |   0.0 |  0.00
Modify  | 0.26168    | 0.26168    | 0.26168    |   0.0 |  2.52
Other   |            | 0.02574    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274630.0 ave      274630 max      274630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274630
Ave neighs/atom = 34.328750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.257396006074, Press = -1.14953010050654
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36390.762   -36390.762   -36714.026   -36714.026    312.64926    312.64926    160736.26    160736.26    47.885484    47.885484 
   27000   -36388.782   -36388.782   -36712.632   -36712.632    313.21577    313.21577    160809.87    160809.87   -438.01723   -438.01723 
Loop time of 10.3883 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.317 ns/day, 2.886 hours/ns, 96.262 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    | 10.064     | 10.064     | 10.064     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036581   | 0.036581   | 0.036581   |   0.0 |  0.35
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26192    | 0.26192    | 0.26192    |   0.0 |  2.52
Other   |            | 0.02583    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274570.0 ave      274570 max      274570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274570
Ave neighs/atom = 34.321250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.269269840533, Press = -1.18233373656122
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36388.782   -36388.782   -36712.632   -36712.632    313.21577    313.21577    160809.87    160809.87   -438.01723   -438.01723 
   28000   -36388.141   -36388.141       -36713       -36713    314.19147    314.19147    160877.82    160877.82   -906.94108   -906.94108 
Loop time of 10.3351 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.360 ns/day, 2.871 hours/ns, 96.758 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    | 10.01      | 10.01      | 10.01      |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03658    | 0.03658    | 0.03658    |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.26248    | 0.26248    | 0.26248    |   0.0 |  2.54
Other   |            | 0.02566    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274676.0 ave      274676 max      274676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274676
Ave neighs/atom = 34.334500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.2033930817, Press = -1.80881988200104
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36388.141   -36388.141       -36713       -36713    314.19147    314.19147    160877.82    160877.82   -906.94108   -906.94108 
   29000   -36392.402   -36392.402   -36719.216   -36719.216     316.0821     316.0821    160760.21    160760.21   -94.398153   -94.398153 
Loop time of 10.5271 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.207 ns/day, 2.924 hours/ns, 94.993 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    | 10.198     | 10.198     | 10.198     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037049   | 0.037049   | 0.037049   |   0.0 |  0.35
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.26532    | 0.26532    | 0.26532    |   0.0 |  2.52
Other   |            | 0.02629    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274474.0 ave      274474 max      274474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274474
Ave neighs/atom = 34.309250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.191054835222, Press = -2.69111746654019
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36392.402   -36392.402   -36719.216   -36719.216     316.0821     316.0821    160760.21    160760.21   -94.398153   -94.398153 
   30000   -36385.129   -36385.129   -36704.452   -36704.452    308.83821    308.83821    160691.38    160691.38      301.238      301.238 
Loop time of 10.3899 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.316 ns/day, 2.886 hours/ns, 96.247 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    | 10.065     | 10.065     | 10.065     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036564   | 0.036564   | 0.036564   |   0.0 |  0.35
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.26262    | 0.26262    | 0.26262    |   0.0 |  2.53
Other   |            | 0.02585    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274422.0 ave      274422 max      274422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274422
Ave neighs/atom = 34.302750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.135433925187, Press = -1.73769013658838
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36385.129   -36385.129   -36704.452   -36704.452    308.83821    308.83821    160691.38    160691.38      301.238      301.238 
   31000   -36390.582   -36390.582   -36718.909   -36718.909    317.54521    317.54521    160661.76    160661.76    570.13841    570.13841 
Loop time of 10.3565 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.343 ns/day, 2.877 hours/ns, 96.558 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    | 10.032     | 10.032     | 10.032     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03655    | 0.03655    | 0.03655    |   0.0 |  0.35
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  2.53
Other   |            | 0.02598    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274932.0 ave      274932 max      274932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274932
Ave neighs/atom = 34.366500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139092839887, Press = -0.825254290654881
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36390.582   -36390.582   -36718.909   -36718.909    317.54521    317.54521    160661.76    160661.76    570.13841    570.13841 
   32000   -36392.775   -36392.775   -36714.894   -36714.894    311.54165    311.54165     160709.2     160709.2    217.86415    217.86415 
Loop time of 10.4414 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.275 ns/day, 2.900 hours/ns, 95.773 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    | 10.115     | 10.115     | 10.115     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036558   | 0.036558   | 0.036558   |   0.0 |  0.35
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.2636     | 0.2636     | 0.2636     |   0.0 |  2.52
Other   |            | 0.02606    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274698.0 ave      274698 max      274698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274698
Ave neighs/atom = 34.337250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.115798947181, Press = -0.787568372589618
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36392.775   -36392.775   -36714.894   -36714.894    311.54165    311.54165     160709.2     160709.2    217.86415    217.86415 
   33000   -36390.238   -36390.238   -36709.857   -36709.857    309.12388    309.12388    160814.28    160814.28   -550.57782   -550.57782 
Loop time of 10.3926 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.314 ns/day, 2.887 hours/ns, 96.223 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    | 10.066     | 10.066     | 10.066     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036965   | 0.036965   | 0.036965   |   0.0 |  0.36
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.26306    | 0.26306    | 0.26306    |   0.0 |  2.53
Other   |            | 0.02603    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274554.0 ave      274554 max      274554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274554
Ave neighs/atom = 34.319250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.063986921154, Press = -0.550683389996352
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36390.238   -36390.238   -36709.857   -36709.857    309.12388    309.12388    160814.28    160814.28   -550.57782   -550.57782 
   34000   -36392.152   -36392.152   -36718.529   -36718.529    315.65893    315.65893    160806.64    160806.64   -415.37649   -415.37649 
Loop time of 10.1832 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.485 ns/day, 2.829 hours/ns, 98.201 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    | 9.8633     | 9.8633     | 9.8633     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036313   | 0.036313   | 0.036313   |   0.0 |  0.36
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.2582     | 0.2582     | 0.2582     |   0.0 |  2.54
Other   |            | 0.0253     |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274758.0 ave      274758 max      274758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274758
Ave neighs/atom = 34.344750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.071153156796, Press = -1.07867253623564
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36392.152   -36392.152   -36718.529   -36718.529    315.65893    315.65893    160806.64    160806.64   -415.37649   -415.37649 
   35000   -36387.127   -36387.127   -36710.376   -36710.376    312.63474    312.63474    160793.94    160793.94   -350.59488   -350.59488 
Loop time of 10.6413 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.119 ns/day, 2.956 hours/ns, 93.974 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    | 10.309     | 10.309     | 10.309     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037305   | 0.037305   | 0.037305   |   0.0 |  0.35
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.26812    | 0.26812    | 0.26812    |   0.0 |  2.52
Other   |            | 0.02648    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274518.0 ave      274518 max      274518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274518
Ave neighs/atom = 34.314750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.040747539311, Press = -1.62162791700134
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -36387.127   -36387.127   -36710.376   -36710.376    312.63474    312.63474    160793.94    160793.94   -350.59488   -350.59488 
   36000   -36393.387   -36393.387   -36716.945   -36716.945    312.93313    312.93313    160684.76    160684.76    347.10938    347.10938 
Loop time of 9.98081 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.657 ns/day, 2.772 hours/ns, 100.192 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    | 9.6672     | 9.6672     | 9.6672     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03548    | 0.03548    | 0.03548    |   0.0 |  0.36
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.25371    | 0.25371    | 0.25371    |   0.0 |  2.54
Other   |            | 0.0244     |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274618.0 ave      274618 max      274618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274618
Ave neighs/atom = 34.327250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012635098489, Press = -1.76626613176164
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -36393.387   -36393.387   -36716.945   -36716.945    312.93313    312.93313    160684.76    160684.76    347.10938    347.10938 
   37000   -36387.184   -36387.184   -36715.322   -36715.322    317.36315    317.36315    160640.74    160640.74    763.10255    763.10255 
Loop time of 9.78483 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.830 ns/day, 2.718 hours/ns, 102.199 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    | 9.4746     | 9.4746     | 9.4746     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034837   | 0.034837   | 0.034837   |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.25169    | 0.25169    | 0.25169    |   0.0 |  2.57
Other   |            | 0.02367    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274670.0 ave      274670 max      274670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274670
Ave neighs/atom = 34.333750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.980986699996, Press = -1.00060887937877
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -36387.184   -36387.184   -36715.322   -36715.322    317.36315    317.36315    160640.74    160640.74    763.10255    763.10255 
   38000   -36394.472   -36394.472   -36714.257   -36714.257    309.28484    309.28484    160713.73    160713.73     164.4443     164.4443 
Loop time of 10.0323 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.612 ns/day, 2.787 hours/ns, 99.678 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    | 9.7176     | 9.7176     | 9.7176     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035419   | 0.035419   | 0.035419   |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25493    | 0.25493    | 0.25493    |   0.0 |  2.54
Other   |            | 0.02427    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274534.0 ave      274534 max      274534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274534
Ave neighs/atom = 34.316750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.982291099252, Press = -0.732079320064323
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -36394.472   -36394.472   -36714.257   -36714.257    309.28484    309.28484    160713.73    160713.73     164.4443     164.4443 
   39000   -36385.012   -36385.012   -36708.469   -36708.469    312.83593    312.83593    160750.85    160750.85   -47.954012   -47.954012 
Loop time of 9.83987 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.781 ns/day, 2.733 hours/ns, 101.627 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    | 9.5303     | 9.5303     | 9.5303     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034962   | 0.034962   | 0.034962   |   0.0 |  0.36
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.25089    | 0.25089    | 0.25089    |   0.0 |  2.55
Other   |            | 0.02373    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274618.0 ave      274618 max      274618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274618
Ave neighs/atom = 34.327250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.960760227412, Press = -0.695341456267416
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -36385.012   -36385.012   -36708.469   -36708.469    312.83593    312.83593    160750.85    160750.85   -47.954012   -47.954012 
   40000   -36391.205   -36391.205   -36714.664   -36714.664     312.8374     312.8374     160777.6     160777.6   -280.66765   -280.66765 
Loop time of 10.033 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.612 ns/day, 2.787 hours/ns, 99.671 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    | 9.7181     | 9.7181     | 9.7181     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035519   | 0.035519   | 0.035519   |   0.0 |  0.35
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.25498    | 0.25498    | 0.25498    |   0.0 |  2.54
Other   |            | 0.02431    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274872.0 ave      274872 max      274872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274872
Ave neighs/atom = 34.359000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.997836270045, Press = -0.790220563424193
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -36391.205   -36391.205   -36714.664   -36714.664     312.8374     312.8374     160777.6     160777.6   -280.66765   -280.66765 
   41000   -36382.248   -36382.248   -36711.192   -36711.192     318.1422     318.1422    160883.53    160883.53   -877.12368   -877.12368 
Loop time of 9.90876 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.720 ns/day, 2.752 hours/ns, 100.921 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    | 9.5972     | 9.5972     | 9.5972     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035286   | 0.035286   | 0.035286   |   0.0 |  0.36
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25225    | 0.25225    | 0.25225    |   0.0 |  2.55
Other   |            | 0.02399    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274612.0 ave      274612 max      274612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274612
Ave neighs/atom = 34.326500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.019428990828, Press = -1.23925621814375
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -36382.248   -36382.248   -36711.192   -36711.192     318.1422     318.1422    160883.53    160883.53   -877.12368   -877.12368 
   42000   -36387.271   -36387.271   -36714.198   -36714.198    316.19131    316.19131    160735.77    160735.77    53.514874    53.514874 
Loop time of 10.1187 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.539 ns/day, 2.811 hours/ns, 98.827 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    | 9.803      | 9.803      | 9.803      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035513   | 0.035513   | 0.035513   |   0.0 |  0.35
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.25587    | 0.25587    | 0.25587    |   0.0 |  2.53
Other   |            | 0.02429    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274602.0 ave      274602 max      274602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274602
Ave neighs/atom = 34.325250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018586590041, Press = -1.5221916494118
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -36387.271   -36387.271   -36714.198   -36714.198    316.19131    316.19131    160735.77    160735.77    53.514874    53.514874 
   43000   -36393.229   -36393.229   -36713.737   -36713.737    309.98371    309.98371    160605.23    160605.23    863.06091    863.06091 
Loop time of 9.90332 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.724 ns/day, 2.751 hours/ns, 100.976 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    | 9.5921     | 9.5921     | 9.5921     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035237   | 0.035237   | 0.035237   |   0.0 |  0.36
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.25196    | 0.25196    | 0.25196    |   0.0 |  2.54
Other   |            | 0.02402    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274664.0 ave      274664 max      274664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274664
Ave neighs/atom = 34.333000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.005673700437, Press = -1.22362291978865
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -36393.229   -36393.229   -36713.737   -36713.737    309.98371    309.98371    160605.23    160605.23    863.06091    863.06091 
   44000   -36382.007   -36382.007   -36705.262   -36705.262    312.64017    312.64017    160718.48    160718.48    161.63445    161.63445 
Loop time of 10.066 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.583 ns/day, 2.796 hours/ns, 99.344 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    | 9.7512     | 9.7512     | 9.7512     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035505   | 0.035505   | 0.035505   |   0.0 |  0.35
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.25487    | 0.25487    | 0.25487    |   0.0 |  2.53
Other   |            | 0.02437    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274936.0 ave      274936 max      274936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274936
Ave neighs/atom = 34.367000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.024070191432, Press = -0.816453481084621
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -36382.007   -36382.007   -36705.262   -36705.262    312.64017    312.64017    160718.48    160718.48    161.63445    161.63445 
   45000   -36394.906   -36394.906   -36713.789   -36713.789    308.41171    308.41171    160726.28    160726.28    24.493775    24.493775 
Loop time of 10.139 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.522 ns/day, 2.816 hours/ns, 98.629 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    | 9.8231     | 9.8231     | 9.8231     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03577    | 0.03577    | 0.03577    |   0.0 |  0.35
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.25569    | 0.25569    | 0.25569    |   0.0 |  2.52
Other   |            | 0.02442    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274960.0 ave      274960 max      274960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274960
Ave neighs/atom = 34.370000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.030877913865, Press = -0.519602041885608
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -36394.906   -36394.906   -36713.789   -36713.789    308.41171    308.41171    160726.28    160726.28    24.493775    24.493775 
   46000   -36386.305   -36386.305   -36710.942   -36710.942    313.97652    313.97652    160805.43    160805.43   -419.40536   -419.40536 
Loop time of 9.96913 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.667 ns/day, 2.769 hours/ns, 100.310 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    | 9.6564     | 9.6564     | 9.6564     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035485   | 0.035485   | 0.035485   |   0.0 |  0.36
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.25311    | 0.25311    | 0.25311    |   0.0 |  2.54
Other   |            | 0.0241     |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274712.0 ave      274712 max      274712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274712
Ave neighs/atom = 34.339000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.007878808813, Press = -0.507118019189044
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -36386.305   -36386.305   -36710.942   -36710.942    313.97652    313.97652    160805.43    160805.43   -419.40536   -419.40536 
   47000    -36395.26    -36395.26   -36710.059   -36710.059    304.46162    304.46162    160853.46    160853.46   -858.92134   -858.92134 
Loop time of 10.0357 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.609 ns/day, 2.788 hours/ns, 99.644 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    | 9.7209     | 9.7209     | 9.7209     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035597   | 0.035597   | 0.035597   |   0.0 |  0.35
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.25488    | 0.25488    | 0.25488    |   0.0 |  2.54
Other   |            | 0.02426    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274560.0 ave      274560 max      274560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274560
Ave neighs/atom = 34.320000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.993133141066, Press = -0.844426539583525
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000    -36395.26    -36395.26   -36710.059   -36710.059    304.46162    304.46162    160853.46    160853.46   -858.92134   -858.92134 
   48000   -36384.277   -36384.277    -36716.81    -36716.81    321.61361    321.61361    160769.67    160769.67   -163.59213   -163.59213 
Loop time of 9.88588 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.740 ns/day, 2.746 hours/ns, 101.154 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    | 9.5756     | 9.5756     | 9.5756     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035061   | 0.035061   | 0.035061   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.25146    | 0.25146    | 0.25146    |   0.0 |  2.54
Other   |            | 0.02375    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274730.0 ave      274730 max      274730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274730
Ave neighs/atom = 34.341250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.978929658984, Press = -1.16815457576165
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -36384.277   -36384.277    -36716.81    -36716.81    321.61361    321.61361    160769.67    160769.67   -163.59213   -163.59213 
   49000   -36389.004   -36389.004   -36712.914   -36712.914    313.27455    313.27455    160635.95    160635.95    650.21984    650.21984 
Loop time of 10.1423 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.519 ns/day, 2.817 hours/ns, 98.597 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    | 9.8266     | 9.8266     | 9.8266     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035478   | 0.035478   | 0.035478   |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25584    | 0.25584    | 0.25584    |   0.0 |  2.52
Other   |            | 0.02439    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274588.0 ave      274588 max      274588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274588
Ave neighs/atom = 34.323500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.969720783971, Press = -0.991131717529021
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -36389.004   -36389.004   -36712.914   -36712.914    313.27455    313.27455    160635.95    160635.95    650.21984    650.21984 
   50000   -36392.432   -36392.432   -36707.995   -36707.995    305.20156    305.20156    160624.86    160624.86    738.63757    738.63757 
Loop time of 10.0019 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.638 ns/day, 2.778 hours/ns, 99.981 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    | 9.6887     | 9.6887     | 9.6887     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035462   | 0.035462   | 0.035462   |   0.0 |  0.35
Output  | 5.75e-05   | 5.75e-05   | 5.75e-05   |   0.0 |  0.00
Modify  | 0.25363    | 0.25363    | 0.25363    |   0.0 |  2.54
Other   |            | 0.02403    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274750.0 ave      274750 max      274750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274750
Ave neighs/atom = 34.343750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966398161496, Press = -0.600887376015308
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -36392.432   -36392.432   -36707.995   -36707.995    305.20156    305.20156    160624.86    160624.86    738.63757    738.63757 
   51000    -36393.62    -36393.62   -36720.884   -36720.884    316.51724    316.51724    160698.83    160698.83      265.473      265.473 
Loop time of 10.0158 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.626 ns/day, 2.782 hours/ns, 99.842 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7028     | 9.7028     | 9.7028     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035191   | 0.035191   | 0.035191   |   0.0 |  0.35
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.25363    | 0.25363    | 0.25363    |   0.0 |  2.53
Other   |            | 0.02408    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274842.0 ave      274842 max      274842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274842
Ave neighs/atom = 34.355250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.975173201323, Press = -0.363178997619136
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -36393.62    -36393.62   -36720.884   -36720.884    316.51724    316.51724    160698.83    160698.83      265.473      265.473 
   52000   -36382.929   -36382.929   -36705.609   -36705.609    312.08408    312.08408    160789.73    160789.73   -364.25362   -364.25362 
Loop time of 9.91416 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.715 ns/day, 2.754 hours/ns, 100.866 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6032     | 9.6032     | 9.6032     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035124   | 0.035124   | 0.035124   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.25188    | 0.25188    | 0.25188    |   0.0 |  2.54
Other   |            | 0.02395    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274502.0 ave      274502 max      274502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274502
Ave neighs/atom = 34.312750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.969303534556, Press = -0.531875858545541
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -36382.929   -36382.929   -36705.609   -36705.609    312.08408    312.08408    160789.73    160789.73   -364.25362   -364.25362 
   53000   -36389.225   -36389.225   -36710.374   -36710.374    310.60352    310.60352    160807.72    160807.72   -482.98077   -482.98077 
Loop time of 9.89736 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.730 ns/day, 2.749 hours/ns, 101.037 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5859     | 9.5859     | 9.5859     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035286   | 0.035286   | 0.035286   |   0.0 |  0.36
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.25213    | 0.25213    | 0.25213    |   0.0 |  2.55
Other   |            | 0.02405    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274880.0 ave      274880 max      274880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274880
Ave neighs/atom = 34.360000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989886109307, Press = -0.651356867057657
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -36389.225   -36389.225   -36710.374   -36710.374    310.60352    310.60352    160807.72    160807.72   -482.98077   -482.98077 
   54000   -36387.927   -36387.927   -36716.752   -36716.752    318.02683    318.02683    160753.49    160753.49    -111.8588    -111.8588 
Loop time of 10.0086 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.633 ns/day, 2.780 hours/ns, 99.914 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    | 9.696      | 9.696      | 9.696      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035285   | 0.035285   | 0.035285   |   0.0 |  0.35
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.25325    | 0.25325    | 0.25325    |   0.0 |  2.53
Other   |            | 0.02402    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274710.0 ave      274710 max      274710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274710
Ave neighs/atom = 34.338750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.005845373497, Press = -0.834323995592121
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -36387.927   -36387.927   -36716.752   -36716.752    318.02683    318.02683    160753.49    160753.49    -111.8588    -111.8588 
   55000   -36393.042   -36393.042   -36718.114   -36718.114     314.3973     314.3973    160707.24    160707.24    185.11451    185.11451 
Loop time of 9.85756 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.765 ns/day, 2.738 hours/ns, 101.445 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    | 9.548      | 9.548      | 9.548      |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035046   | 0.035046   | 0.035046   |   0.0 |  0.36
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.25081    | 0.25081    | 0.25081    |   0.0 |  2.54
Other   |            | 0.02366    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274554.0 ave      274554 max      274554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274554
Ave neighs/atom = 34.319250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.027356399008, Press = -0.723417221412286
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -36393.042   -36393.042   -36718.114   -36718.114     314.3973     314.3973    160707.24    160707.24    185.11451    185.11451 
   56000   -36387.292   -36387.292   -36710.875   -36710.875    312.95725    312.95725     160648.5     160648.5    580.58424    580.58424 
Loop time of 10.0486 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.598 ns/day, 2.791 hours/ns, 99.516 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    | 9.735      | 9.735      | 9.735      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035401   | 0.035401   | 0.035401   |   0.0 |  0.35
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.25403    | 0.25403    | 0.25403    |   0.0 |  2.53
Other   |            | 0.02412    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274780.0 ave      274780 max      274780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274780
Ave neighs/atom = 34.347500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.033111027667, Press = -0.483735759826823
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -36387.292   -36387.292   -36710.875   -36710.875    312.95725    312.95725     160648.5     160648.5    580.58424    580.58424 
   57000   -36386.664   -36386.664   -36712.782   -36712.782    315.40937    315.40937    160640.89    160640.89    647.44295    647.44295 
Loop time of 9.93775 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.694 ns/day, 2.760 hours/ns, 100.626 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    | 9.6261     | 9.6261     | 9.6261     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035316   | 0.035316   | 0.035316   |   0.0 |  0.36
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.25242    | 0.25242    | 0.25242    |   0.0 |  2.54
Other   |            | 0.02391    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274766.0 ave      274766 max      274766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274766
Ave neighs/atom = 34.345750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
160741.111349525

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0