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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.645130544900895*${_u_distance}
variable latticeconst_converted equal 3.645130544900895*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.6451305449009
Lattice spacing in x,y,z = 3.6451305 3.6451305 3.6451305
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 (36.451305 36.451305 36.451305)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.451305 36.451305 36.451305)
  create_atoms CPU = 0.005 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48432.7645798071    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48432.7645798071/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48432.7645798071/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48432.7645798071/(1*1*${_u_distance})
variable      V0_metal equal 48432.7645798071/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48432.7645798071*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48432.7645798071 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_105008013807_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.827 | 5.827 | 5.827 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -51948.079   -51948.079    -52292.54    -52292.54       333.15       333.15    48432.765    48432.765    7596.6405    7596.6405 
    1000   -51572.463   -51572.463   -51923.124   -51923.124     339.1461     339.1461    48668.826    48668.826    4102.0685    4102.0685 
Loop time of 174.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.494 ns/day, 48.555 hours/ns, 5.721 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.13     | 173.13     | 173.13     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19962    | 0.19962    | 0.19962    |   0.0 |  0.11
Output  | 0.00026963 | 0.00026963 | 0.00026963 |   0.0 |  0.00
Modify  | 1.3007     | 1.3007     | 1.3007     |   0.0 |  0.74
Other   |            | 0.1635     |            |       |  0.09

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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -51572.463   -51572.463   -51923.124   -51923.124     339.1461     339.1461    48668.826    48668.826    4102.0685    4102.0685 
    2000   -51608.526   -51608.526   -51948.649   -51948.649    328.95381    328.95381    48675.116    48675.116    1650.4926    1650.4926 
Loop time of 201.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.908 hours/ns, 4.968 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.32     | 199.32     | 199.32     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22041    | 0.22041    | 0.22041    |   0.0 |  0.11
Output  | 0.00025999 | 0.00025999 | 0.00025999 |   0.0 |  0.00
Modify  | 1.5525     | 1.5525     | 1.5525     |   0.0 |  0.77
Other   |            | 0.1805     |            |       |  0.09

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:      367154.0 ave      367154 max      367154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367154
Ave neighs/atom = 45.894250
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -51608.526   -51608.526   -51948.649   -51948.649    328.95381    328.95381    48675.116    48675.116    1650.4926    1650.4926 
    3000   -51593.055   -51593.055   -51939.642   -51939.642    335.20585    335.20585    48688.485    48688.485    1369.3334    1369.3334 
Loop time of 203.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.482 hours/ns, 4.918 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.32     | 201.32     | 201.32     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22466    | 0.22466    | 0.22466    |   0.0 |  0.11
Output  | 0.00025916 | 0.00025916 | 0.00025916 |   0.0 |  0.00
Modify  | 1.6022     | 1.6022     | 1.6022     |   0.0 |  0.79
Other   |            | 0.1842     |            |       |  0.09

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:      367244.0 ave      367244 max      367244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367244
Ave neighs/atom = 45.905500
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -51593.055   -51593.055   -51939.642   -51939.642    335.20585    335.20585    48688.485    48688.485    1369.3334    1369.3334 
    4000   -51597.014   -51597.014   -51944.824   -51944.824    336.38811    336.38811    48693.443    48693.443      1047.96      1047.96 
Loop time of 198.795 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.435 ns/day, 55.221 hours/ns, 5.030 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.85     | 196.85     | 196.85     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21825    | 0.21825    | 0.21825    |   0.0 |  0.11
Output  | 0.00033752 | 0.00033752 | 0.00033752 |   0.0 |  0.00
Modify  | 1.5442     | 1.5442     | 1.5442     |   0.0 |  0.78
Other   |            | 0.1821     |            |       |  0.09

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:      367170.0 ave      367170 max      367170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367170
Ave neighs/atom = 45.896250
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -51597.014   -51597.014   -51944.824   -51944.824    336.38811    336.38811    48693.443    48693.443      1047.96      1047.96 
    5000   -51601.585   -51601.585   -51942.755   -51942.755    329.96643    329.96643    48694.988    48694.988    767.21396    767.21396 
Loop time of 184.259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.183 hours/ns, 5.427 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    | 182.48     | 182.48     | 182.48     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20821    | 0.20821    | 0.20821    |   0.0 |  0.11
Output  | 0.00022471 | 0.00022471 | 0.00022471 |   0.0 |  0.00
Modify  | 1.4006     | 1.4006     | 1.4006     |   0.0 |  0.76
Other   |            | 0.1693     |            |       |  0.09

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:      367138.0 ave      367138 max      367138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367138
Ave neighs/atom = 45.892250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.601940569917, Press = 448.849991851896
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -51601.585   -51601.585   -51942.755   -51942.755    329.96643    329.96643    48694.988    48694.988    767.21396    767.21396 
    6000   -51591.485   -51591.485   -51935.873   -51935.873    333.07949    333.07949    48697.393    48697.393    1103.5271    1103.5271 
Loop time of 188.924 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.479 hours/ns, 5.293 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.05     | 187.05     | 187.05     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21362    | 0.21362    | 0.21362    |   0.0 |  0.11
Output  | 0.00022618 | 0.00022618 | 0.00022618 |   0.0 |  0.00
Modify  | 1.4866     | 1.4866     | 1.4866     |   0.0 |  0.79
Other   |            | 0.1738     |            |       |  0.09

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:      367170.0 ave      367170 max      367170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367170
Ave neighs/atom = 45.896250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.679480009178, Press = 82.9928320554885
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -51591.485   -51591.485   -51935.873   -51935.873    333.07949    333.07949    48697.393    48697.393    1103.5271    1103.5271 
    7000   -51603.617   -51603.617   -51940.267   -51940.267    325.59545    325.59545    48703.318    48703.318    94.794248    94.794248 
Loop time of 172.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.780 hours/ns, 5.814 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.35     | 170.35     | 170.35     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19051    | 0.19051    | 0.19051    |   0.0 |  0.11
Output  | 0.00022485 | 0.00022485 | 0.00022485 |   0.0 |  0.00
Modify  | 1.3033     | 1.3033     | 1.3033     |   0.0 |  0.76
Other   |            | 0.1596     |            |       |  0.09

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:      367198.0 ave      367198 max      367198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367198
Ave neighs/atom = 45.899750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.980073319992, Press = 66.6701144658399
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -51603.617   -51603.617   -51940.267   -51940.267    325.59545    325.59545    48703.318    48703.318    94.794248    94.794248 
    8000   -51592.553   -51592.553   -51937.265   -51937.265    333.39257    333.39257    48723.598    48723.598   -1025.3307   -1025.3307 
Loop time of 173.086 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.499 ns/day, 48.079 hours/ns, 5.777 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    | 171.41     | 171.41     | 171.41     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19671    | 0.19671    | 0.19671    |   0.0 |  0.11
Output  | 0.00026879 | 0.00026879 | 0.00026879 |   0.0 |  0.00
Modify  | 1.3203     | 1.3203     | 1.3203     |   0.0 |  0.76
Other   |            | 0.1615     |            |       |  0.09

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:      367212.0 ave      367212 max      367212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367212
Ave neighs/atom = 45.901500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.08913784417, Press = 28.9324286465194
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -51592.553   -51592.553   -51937.265   -51937.265    333.39257    333.39257    48723.598    48723.598   -1025.3307   -1025.3307 
    9000   -51599.952   -51599.952   -51941.582   -51941.582    330.41185    330.41185    48725.356    48725.356   -1392.0744   -1392.0744 
Loop time of 196.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.543 hours/ns, 5.093 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.38     | 194.38     | 194.38     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21976    | 0.21976    | 0.21976    |   0.0 |  0.11
Output  | 0.00031188 | 0.00031188 | 0.00031188 |   0.0 |  0.00
Modify  | 1.5705     | 1.5705     | 1.5705     |   0.0 |  0.80
Other   |            | 0.1796     |            |       |  0.09

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:      367160.0 ave      367160 max      367160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367160
Ave neighs/atom = 45.895000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.001176187596, Press = 16.7419072890794
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -51599.952   -51599.952   -51941.582   -51941.582    330.41185    330.41185    48725.356    48725.356   -1392.0744   -1392.0744 
   10000   -51599.761   -51599.761   -51944.847   -51944.847    333.75417    333.75417    48732.022    48732.022   -1648.2343   -1648.2343 
Loop time of 202.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.241 hours/ns, 4.939 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    | 200.44     | 200.44     | 200.44     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22353    | 0.22353    | 0.22353    |   0.0 |  0.11
Output  | 0.00022281 | 0.00022281 | 0.00022281 |   0.0 |  0.00
Modify  | 1.62       | 1.62       | 1.62       |   0.0 |  0.80
Other   |            | 0.1826     |            |       |  0.09

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:      367162.0 ave      367162 max      367162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367162
Ave neighs/atom = 45.895250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119425700435, Press = 10.4431319455879
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -51599.761   -51599.761   -51944.847   -51944.847    333.75417    333.75417    48732.022    48732.022   -1648.2343   -1648.2343 
   11000   -51590.724   -51590.724   -51932.018   -51932.018    330.08705    330.08705     48739.45     48739.45   -2065.0891   -2065.0891 
Loop time of 203.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.538 hours/ns, 4.913 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.48     | 201.48     | 201.48     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22595    | 0.22595    | 0.22595    |   0.0 |  0.11
Output  | 0.00031093 | 0.00031093 | 0.00031093 |   0.0 |  0.00
Modify  | 1.6432     | 1.6432     | 1.6432     |   0.0 |  0.81
Other   |            | 0.1867     |            |       |  0.09

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:      367110.0 ave      367110 max      367110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367110
Ave neighs/atom = 45.888750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.143921405544, Press = 6.52585302084974
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -51590.724   -51590.724   -51932.018   -51932.018    330.08705    330.08705     48739.45     48739.45   -2065.0891   -2065.0891 
   12000   -51599.704   -51599.704   -51944.443   -51944.443    333.41888    333.41888    48753.634    48753.634   -3331.0294   -3331.0294 
Loop time of 203.596 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.555 hours/ns, 4.912 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.54     | 201.54     | 201.54     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22583    | 0.22583    | 0.22583    |   0.0 |  0.11
Output  | 0.00027462 | 0.00027462 | 0.00027462 |   0.0 |  0.00
Modify  | 1.6418     | 1.6418     | 1.6418     |   0.0 |  0.81
Other   |            | 0.1857     |            |       |  0.09

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:      367046.0 ave      367046 max      367046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367046
Ave neighs/atom = 45.880750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.30833002432, Press = 3.51165181918718
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -51599.704   -51599.704   -51944.443   -51944.443    333.41888    333.41888    48753.634    48753.634   -3331.0294   -3331.0294 
   13000   -51590.817   -51590.817   -51938.229   -51938.229    336.00489    336.00489    48785.776    48785.776   -5167.9462   -5167.9462 
Loop time of 203.546 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.540 hours/ns, 4.913 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.49     | 201.49     | 201.49     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2272     | 0.2272     | 0.2272     |   0.0 |  0.11
Output  | 0.00022268 | 0.00022268 | 0.00022268 |   0.0 |  0.00
Modify  | 1.6467     | 1.6467     | 1.6467     |   0.0 |  0.81
Other   |            | 0.1856     |            |       |  0.09

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:      367148.0 ave      367148 max      367148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367148
Ave neighs/atom = 45.893500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.430816542498, Press = -0.948353404698768
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -51590.817   -51590.817   -51938.229   -51938.229    336.00489    336.00489    48785.776    48785.776   -5167.9462   -5167.9462 
   14000    -51593.97    -51593.97   -51939.247   -51939.247      333.939      333.939    48744.479    48744.479   -2395.3366   -2395.3366 
Loop time of 195.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.323 hours/ns, 5.113 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.61     | 193.61     | 193.61     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21641    | 0.21641    | 0.21641    |   0.0 |  0.11
Output  | 0.00026364 | 0.00026364 | 0.00026364 |   0.0 |  0.00
Modify  | 1.5542     | 1.5542     | 1.5542     |   0.0 |  0.79
Other   |            | 0.1789     |            |       |  0.09

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:      367016.0 ave      367016 max      367016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367016
Ave neighs/atom = 45.877000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.38185265533, Press = -0.801784571989126
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -51593.97    -51593.97   -51939.247   -51939.247      333.939      333.939    48744.479    48744.479   -2395.3366   -2395.3366 
   15000   -51605.895   -51605.895   -51945.111   -51945.111    328.07689    328.07689    48728.058    48728.058   -1461.8697   -1461.8697 
Loop time of 187.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.461 ns/day, 52.043 hours/ns, 5.337 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    | 185.49     | 185.49     | 185.49     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21208    | 0.21208    | 0.21208    |   0.0 |  0.11
Output  | 0.00022072 | 0.00022072 | 0.00022072 |   0.0 |  0.00
Modify  | 1.4772     | 1.4772     | 1.4772     |   0.0 |  0.79
Other   |            | 0.172      |            |       |  0.09

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:      367146.0 ave      367146 max      367146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367146
Ave neighs/atom = 45.893250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.275487082204, Press = -0.574640420742936
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -51605.895   -51605.895   -51945.111   -51945.111    328.07689    328.07689    48728.058    48728.058   -1461.8697   -1461.8697 
   16000   -51594.475   -51594.475   -51941.886   -51941.886     336.0035     336.0035    48729.608    48729.608   -1515.1662   -1515.1662 
Loop time of 182.226 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.474 ns/day, 50.618 hours/ns, 5.488 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.43     | 180.43     | 180.43     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20864    | 0.20864    | 0.20864    |   0.0 |  0.11
Output  | 0.00035113 | 0.00035113 | 0.00035113 |   0.0 |  0.00
Modify  | 1.4221     | 1.4221     | 1.4221     |   0.0 |  0.78
Other   |            | 0.1678     |            |       |  0.09

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:      367148.0 ave      367148 max      367148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367148
Ave neighs/atom = 45.893500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.148253572719, Press = -1.8514012024877
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -51594.475   -51594.475   -51941.886   -51941.886     336.0035     336.0035    48729.608    48729.608   -1515.1662   -1515.1662 
   17000    -51606.41    -51606.41   -51945.111   -51945.111    327.57887    327.57887    48728.216    48728.216   -1574.9441   -1574.9441 
Loop time of 203.272 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.464 hours/ns, 4.920 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.21     | 201.21     | 201.21     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22694    | 0.22694    | 0.22694    |   0.0 |  0.11
Output  | 0.00031228 | 0.00031228 | 0.00031228 |   0.0 |  0.00
Modify  | 1.6485     | 1.6485     | 1.6485     |   0.0 |  0.81
Other   |            | 0.1844     |            |       |  0.09

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:      367172.0 ave      367172 max      367172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367172
Ave neighs/atom = 45.896500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.108681086493, Press = -3.7663622581146
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -51606.41    -51606.41   -51945.111   -51945.111    327.57887    327.57887    48728.216    48728.216   -1574.9441   -1574.9441 
   18000   -51596.656   -51596.656   -51946.503   -51946.503    338.35891    338.35891    48741.236    48741.236   -2473.2436   -2473.2436 
Loop time of 186.301 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.750 hours/ns, 5.368 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    | 184.46     | 184.46     | 184.46     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20883    | 0.20883    | 0.20883    |   0.0 |  0.11
Output  | 0.00027091 | 0.00027091 | 0.00027091 |   0.0 |  0.00
Modify  | 1.463      | 1.463      | 1.463      |   0.0 |  0.79
Other   |            | 0.1732     |            |       |  0.09

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:      367088.0 ave      367088 max      367088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367088
Ave neighs/atom = 45.886000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.043072593934, Press = -10.0317807072354
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -51596.656   -51596.656   -51946.503   -51946.503    338.35891    338.35891    48741.236    48741.236   -2473.2436   -2473.2436 
   19000   -51596.444   -51596.444   -51945.001   -51945.001    337.11125    337.11125    48715.354    48715.354   -443.60848   -443.60848 
Loop time of 196.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.480 hours/ns, 5.099 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.15     | 194.15     | 194.15     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22009    | 0.22009    | 0.22009    |   0.0 |  0.11
Output  | 0.00030807 | 0.00030807 | 0.00030807 |   0.0 |  0.00
Modify  | 1.5759     | 1.5759     | 1.5759     |   0.0 |  0.80
Other   |            | 0.1814     |            |       |  0.09

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:      367240.0 ave      367240 max      367240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367240
Ave neighs/atom = 45.905000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.032836964341, Press = -4.13816133016744
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -51596.444   -51596.444   -51945.001   -51945.001    337.11125    337.11125    48715.354    48715.354   -443.60848   -443.60848 
   20000   -51596.717   -51596.717   -51943.003   -51943.003    334.91557    334.91557     48702.07     48702.07    550.50274    550.50274 
Loop time of 203.625 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.563 hours/ns, 4.911 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.56     | 201.56     | 201.56     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22897    | 0.22897    | 0.22897    |   0.0 |  0.11
Output  | 0.00022441 | 0.00022441 | 0.00022441 |   0.0 |  0.00
Modify  | 1.6489     | 1.6489     | 1.6489     |   0.0 |  0.81
Other   |            | 0.1866     |            |       |  0.09

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:      367216.0 ave      367216 max      367216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367216
Ave neighs/atom = 45.902000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.114977686154, Press = -2.18161510104825
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -51596.717   -51596.717   -51943.003   -51943.003    334.91557    334.91557     48702.07     48702.07    550.50274    550.50274 
   21000   -51587.188   -51587.188   -51936.951   -51936.951    338.27826    338.27826    48703.887    48703.887    771.39122    771.39122 
Loop time of 171.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.740 hours/ns, 5.819 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.19     | 170.19     | 170.19     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19637    | 0.19637    | 0.19637    |   0.0 |  0.11
Output  | 0.00022153 | 0.00022153 | 0.00022153 |   0.0 |  0.00
Modify  | 1.3138     | 1.3138     | 1.3138     |   0.0 |  0.76
Other   |            | 0.1617     |            |       |  0.09

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:      367224.0 ave      367224 max      367224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367224
Ave neighs/atom = 45.903000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.165923287273, Press = -1.76198546886235
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -51587.188   -51587.188   -51936.951   -51936.951    338.27826    338.27826    48703.887    48703.887    771.39122    771.39122 
   22000   -51601.872   -51601.872   -51944.771   -51944.771    331.63963    331.63963    48685.708    48685.708    1783.7785    1783.7785 
Loop time of 179.647 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.481 ns/day, 49.902 hours/ns, 5.566 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.85     | 177.85     | 177.85     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21498    | 0.21498    | 0.21498    |   0.0 |  0.12
Output  | 0.00031748 | 0.00031748 | 0.00031748 |   0.0 |  0.00
Modify  | 1.4087     | 1.4087     | 1.4087     |   0.0 |  0.78
Other   |            | 0.1686     |            |       |  0.09

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:      367152.0 ave      367152 max      367152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367152
Ave neighs/atom = 45.894000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.223853283989, Press = -1.44588030127537
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -51601.872   -51601.872   -51944.771   -51944.771    331.63963    331.63963    48685.708    48685.708    1783.7785    1783.7785 
   23000   -51593.395   -51593.395   -51937.807   -51937.807    333.10257    333.10257    48669.296    48669.296    3228.6898    3228.6898 
Loop time of 202.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.378 hours/ns, 4.927 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.9      | 200.9      | 200.9      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22603    | 0.22603    | 0.22603    |   0.0 |  0.11
Output  | 0.00030834 | 0.00030834 | 0.00030834 |   0.0 |  0.00
Modify  | 1.648      | 1.648      | 1.648      |   0.0 |  0.81
Other   |            | 0.186      |            |       |  0.09

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:      367230.0 ave      367230 max      367230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367230
Ave neighs/atom = 45.903750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.214859063506, Press = -0.820412859434213
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -51593.395   -51593.395   -51937.807   -51937.807    333.10257    333.10257    48669.296    48669.296    3228.6898    3228.6898 
   24000   -51601.244   -51601.244   -51944.636   -51944.636    332.11676    332.11676    48647.657    48647.657    4501.0205    4501.0205 
Loop time of 203.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.391 hours/ns, 4.926 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.96     | 200.96     | 200.96     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22424    | 0.22424    | 0.22424    |   0.0 |  0.11
Output  | 0.00022536 | 0.00022536 | 0.00022536 |   0.0 |  0.00
Modify  | 1.6344     | 1.6344     | 1.6344     |   0.0 |  0.81
Other   |            | 0.1857     |            |       |  0.09

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:      367184.0 ave      367184 max      367184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367184
Ave neighs/atom = 45.898000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.234297861907, Press = 0.248691599438846
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -51601.244   -51601.244   -51944.636   -51944.636    332.11676    332.11676    48647.657    48647.657    4501.0205    4501.0205 
   25000   -51591.941   -51591.941   -51938.697   -51938.697    335.37012    335.37012    48682.238    48682.238    2076.0323    2076.0323 
Loop time of 192.186 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.450 ns/day, 53.385 hours/ns, 5.203 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    | 190.28     | 190.28     | 190.28     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21494    | 0.21494    | 0.21494    |   0.0 |  0.11
Output  | 0.00026652 | 0.00026652 | 0.00026652 |   0.0 |  0.00
Modify  | 1.5196     | 1.5196     | 1.5196     |   0.0 |  0.79
Other   |            | 0.1754     |            |       |  0.09

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:      367298.0 ave      367298 max      367298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367298
Ave neighs/atom = 45.912250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.309824822014, Press = 1.66924566987492
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -51591.941   -51591.941   -51938.697   -51938.697    335.37012    335.37012    48682.238    48682.238    2076.0323    2076.0323 
   26000   -51600.168   -51600.168   -51946.969   -51946.969    335.41342    335.41342    48686.829    48686.829    1533.6514    1533.6514 
Loop time of 197.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.900 hours/ns, 5.060 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.65     | 195.65     | 195.65     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22271    | 0.22271    | 0.22271    |   0.0 |  0.11
Output  | 0.00061418 | 0.00061418 | 0.00061418 |   0.0 |  0.00
Modify  | 1.5899     | 1.5899     | 1.5899     |   0.0 |  0.80
Other   |            | 0.1798     |            |       |  0.09

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:      367134.0 ave      367134 max      367134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367134
Ave neighs/atom = 45.891750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.363848902092, Press = 1.76967531142983
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -51600.168   -51600.168   -51946.969   -51946.969    335.41342    335.41342    48686.829    48686.829    1533.6514    1533.6514 
   27000   -51592.632   -51592.632   -51938.139   -51938.139    334.16161    334.16161     48690.18     48690.18    1589.5936    1589.5936 
Loop time of 175.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.494 ns/day, 48.613 hours/ns, 5.714 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    | 173.31     | 173.31     | 173.31     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19494    | 0.19494    | 0.19494    |   0.0 |  0.11
Output  | 0.00022242 | 0.00022242 | 0.00022242 |   0.0 |  0.00
Modify  | 1.342      | 1.342      | 1.342      |   0.0 |  0.77
Other   |            | 0.165      |            |       |  0.09

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:      367264.0 ave      367264 max      367264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367264
Ave neighs/atom = 45.908000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.398502536065, Press = 1.9290996279025
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -51592.632   -51592.632   -51938.139   -51938.139    334.16161    334.16161     48690.18     48690.18    1589.5936    1589.5936 
   28000   -51599.397   -51599.397   -51942.036   -51942.036    331.38842    331.38842    48677.037    48677.037    2428.4532    2428.4532 
Loop time of 192.209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.450 ns/day, 53.391 hours/ns, 5.203 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    | 190.28     | 190.28     | 190.28     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21588    | 0.21588    | 0.21588    |   0.0 |  0.11
Output  | 0.00022525 | 0.00022525 | 0.00022525 |   0.0 |  0.00
Modify  | 1.5323     | 1.5323     | 1.5323     |   0.0 |  0.80
Other   |            | 0.1774     |            |       |  0.09

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:      367210.0 ave      367210 max      367210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367210
Ave neighs/atom = 45.901250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.382916344366, Press = 3.31247274060791
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -51599.397   -51599.397   -51942.036   -51942.036    331.38842    331.38842    48677.037    48677.037    2428.4532    2428.4532 
   29000   -51594.918   -51594.918   -51942.381   -51942.381    336.05319    336.05319    48662.908    48662.908    3315.5271    3315.5271 
Loop time of 184.787 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.330 hours/ns, 5.412 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    | 182.94     | 182.94     | 182.94     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2137     | 0.2137     | 0.2137     |   0.0 |  0.12
Output  | 0.00022155 | 0.00022155 | 0.00022155 |   0.0 |  0.00
Modify  | 1.4641     | 1.4641     | 1.4641     |   0.0 |  0.79
Other   |            | 0.1725     |            |       |  0.09

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:      367168.0 ave      367168 max      367168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367168
Ave neighs/atom = 45.896000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.382915676269, Press = 6.1504225987091
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -51594.918   -51594.918   -51942.381   -51942.381    336.05319    336.05319    48662.908    48662.908    3315.5271    3315.5271 
   30000   -51606.712   -51606.712   -51944.868   -51944.868     327.0518     327.0518    48681.416    48681.416    1661.5458    1661.5458 
Loop time of 172.017 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.782 hours/ns, 5.813 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.33     | 170.33     | 170.33     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20271    | 0.20271    | 0.20271    |   0.0 |  0.12
Output  | 0.00022446 | 0.00022446 | 0.00022446 |   0.0 |  0.00
Modify  | 1.3213     | 1.3213     | 1.3213     |   0.0 |  0.77
Other   |            | 0.1605     |            |       |  0.09

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:      367136.0 ave      367136 max      367136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367136
Ave neighs/atom = 45.892000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.325564108856, Press = 4.81609255265524
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -51606.712   -51606.712   -51944.868   -51944.868     327.0518     327.0518    48681.416    48681.416    1661.5458    1661.5458 
   31000   -51598.882   -51598.882   -51943.036   -51943.036    332.85318    332.85318    48701.321    48701.321    414.76322    414.76322 
Loop time of 172.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.837 hours/ns, 5.807 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.52     | 170.52     | 170.52     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.12
Output  | 0.0002251  | 0.0002251  | 0.0002251  |   0.0 |  0.00
Modify  | 1.3246     | 1.3246     | 1.3246     |   0.0 |  0.77
Other   |            | 0.1612     |            |       |  0.09

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:      367224.0 ave      367224 max      367224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367224
Ave neighs/atom = 45.903000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.31089211279, Press = 4.02522752031347
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -51598.882   -51598.882   -51943.036   -51943.036    332.85318    332.85318    48701.321    48701.321    414.76322    414.76322 
   32000   -51599.843   -51599.843   -51942.966   -51942.966    331.85566    331.85566    48711.233    48711.233   -442.87095   -442.87095 
Loop time of 171.714 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.698 hours/ns, 5.824 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.03     | 170.03     | 170.03     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.12
Output  | 0.00027582 | 0.00027582 | 0.00027582 |   0.0 |  0.00
Modify  | 1.3209     | 1.3209     | 1.3209     |   0.0 |  0.77
Other   |            | 0.1605     |            |       |  0.09

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:      367202.0 ave      367202 max      367202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367202
Ave neighs/atom = 45.900250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.315594695922, Press = 3.22780112212717
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -51599.843   -51599.843   -51942.966   -51942.966    331.85566    331.85566    48711.233    48711.233   -442.87095   -442.87095 
   33000   -51590.828   -51590.828   -51934.651   -51934.651    332.53261    332.53261    48720.746    48720.746   -678.17502   -678.17502 
Loop time of 171.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.697 hours/ns, 5.824 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    | 170.03     | 170.03     | 170.03     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20228    | 0.20228    | 0.20228    |   0.0 |  0.12
Output  | 0.0002603  | 0.0002603  | 0.0002603  |   0.0 |  0.00
Modify  | 1.3187     | 1.3187     | 1.3187     |   0.0 |  0.77
Other   |            | 0.1609     |            |       |  0.09

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:      367132.0 ave      367132 max      367132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367132
Ave neighs/atom = 45.891500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.345861442286, Press = 2.66374520857752
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -51590.828   -51590.828   -51934.651   -51934.651    332.53261    332.53261    48720.746    48720.746   -678.17502   -678.17502 
   34000   -51601.204   -51601.204   -51942.794   -51942.794    330.37269    330.37269     48717.78     48717.78   -901.81333   -901.81333 
Loop time of 171.687 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.691 hours/ns, 5.825 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.01     | 170.01     | 170.01     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20011    | 0.20011    | 0.20011    |   0.0 |  0.12
Output  | 0.00028387 | 0.00028387 | 0.00028387 |   0.0 |  0.00
Modify  | 1.3162     | 1.3162     | 1.3162     |   0.0 |  0.77
Other   |            | 0.1604     |            |       |  0.09

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:      367080.0 ave      367080 max      367080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367080
Ave neighs/atom = 45.885000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.363302203549, Press = 1.83103607663793
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -51601.204   -51601.204   -51942.794   -51942.794    330.37269    330.37269     48717.78     48717.78   -901.81333   -901.81333 
   35000   -51591.951   -51591.951   -51940.289   -51940.289    336.89958    336.89958    48717.447    48717.447   -832.21739   -832.21739 
Loop time of 171.705 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.696 hours/ns, 5.824 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.03     | 170.03     | 170.03     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20011    | 0.20011    | 0.20011    |   0.0 |  0.12
Output  | 0.00022264 | 0.00022264 | 0.00022264 |   0.0 |  0.00
Modify  | 1.3156     | 1.3156     | 1.3156     |   0.0 |  0.77
Other   |            | 0.1612     |            |       |  0.09

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:      367178.0 ave      367178 max      367178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367178
Ave neighs/atom = 45.897250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.373856349353, Press = 1.2090904790286
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -51591.951   -51591.951   -51940.289   -51940.289    336.89958    336.89958    48717.447    48717.447   -832.21739   -832.21739 
   36000   -51601.751   -51601.751   -51941.636   -51941.636    328.72478    328.72478    48712.269    48712.269   -306.44454   -306.44454 
Loop time of 202.398 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.222 hours/ns, 4.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.35     | 200.35     | 200.35     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22633    | 0.22633    | 0.22633    |   0.0 |  0.11
Output  | 0.00036956 | 0.00036956 | 0.00036956 |   0.0 |  0.00
Modify  | 1.6333     | 1.6333     | 1.6333     |   0.0 |  0.81
Other   |            | 0.1856     |            |       |  0.09

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:      367068.0 ave      367068 max      367068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367068
Ave neighs/atom = 45.883500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.357197845055, Press = 0.868193992701568
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -51601.751   -51601.751   -51941.636   -51941.636    328.72478    328.72478    48712.269    48712.269   -306.44454   -306.44454 
   37000   -51590.251   -51590.251   -51937.608   -51937.608    335.95087    335.95087    48717.064    48717.064   -432.69476   -432.69476 
Loop time of 183.794 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.470 ns/day, 51.054 hours/ns, 5.441 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    | 181.99     | 181.99     | 181.99     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20591    | 0.20591    | 0.20591    |   0.0 |  0.11
Output  | 0.00034838 | 0.00034838 | 0.00034838 |   0.0 |  0.00
Modify  | 1.4305     | 1.4305     | 1.4305     |   0.0 |  0.78
Other   |            | 0.1686     |            |       |  0.09

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:      367230.0 ave      367230 max      367230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367230
Ave neighs/atom = 45.903750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.378173003169, Press = 0.391308005741618
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -51590.251   -51590.251   -51937.608   -51937.608    335.95087    335.95087    48717.064    48717.064   -432.69476   -432.69476 
   38000    -51598.29    -51598.29   -51938.749   -51938.749    329.27959    329.27959     48727.06     48727.06   -1270.6051   -1270.6051 
Loop time of 173.404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.498 ns/day, 48.168 hours/ns, 5.767 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.71     | 171.71     | 171.71     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20076    | 0.20076    | 0.20076    |   0.0 |  0.12
Output  | 0.0002236  | 0.0002236  | 0.0002236  |   0.0 |  0.00
Modify  | 1.3366     | 1.3366     | 1.3366     |   0.0 |  0.77
Other   |            | 0.1609     |            |       |  0.09

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:      367152.0 ave      367152 max      367152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367152
Ave neighs/atom = 45.894000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.392115989409, Press = -0.263074059817366
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -51598.29    -51598.29   -51938.749   -51938.749    329.27959    329.27959     48727.06     48727.06   -1270.6051   -1270.6051 
   39000   -51597.543   -51597.543   -51943.533   -51943.533    334.62902    334.62902     48730.89     48730.89   -1612.1481   -1612.1481 
Loop time of 171.953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.765 hours/ns, 5.816 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.27     | 170.27     | 170.27     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20261    | 0.20261    | 0.20261    |   0.0 |  0.12
Output  | 0.00022643 | 0.00022643 | 0.00022643 |   0.0 |  0.00
Modify  | 1.3235     | 1.3235     | 1.3235     |   0.0 |  0.77
Other   |            | 0.1592     |            |       |  0.09

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:      367140.0 ave      367140 max      367140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367140
Ave neighs/atom = 45.892500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.394655958176, Press = -1.2494146366991
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -51597.543   -51597.543   -51943.533   -51943.533    334.62902    334.62902     48730.89     48730.89   -1612.1481   -1612.1481 
   40000   -51598.316   -51598.316   -51942.878   -51942.878     333.2473     333.2473    48718.818    48718.818   -839.90995   -839.90995 
Loop time of 171.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.747 hours/ns, 5.818 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.21     | 170.21     | 170.21     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20157    | 0.20157    | 0.20157    |   0.0 |  0.12
Output  | 0.00022578 | 0.00022578 | 0.00022578 |   0.0 |  0.00
Modify  | 1.3187     | 1.3187     | 1.3187     |   0.0 |  0.77
Other   |            | 0.1599     |            |       |  0.09

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:      367228.0 ave      367228 max      367228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367228
Ave neighs/atom = 45.903500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.377806852263, Press = -1.52809284666466
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -51598.316   -51598.316   -51942.878   -51942.878     333.2473     333.2473    48718.818    48718.818   -839.90995   -839.90995 
   41000   -51594.403   -51594.403   -51936.881   -51936.881    331.23225    331.23225    48708.734    48708.734    132.24732    132.24732 
Loop time of 175.899 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.491 ns/day, 48.861 hours/ns, 5.685 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    | 174.15     | 174.15     | 174.15     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20897    | 0.20897    | 0.20897    |   0.0 |  0.12
Output  | 0.00022507 | 0.00022507 | 0.00022507 |   0.0 |  0.00
Modify  | 1.3738     | 1.3738     | 1.3738     |   0.0 |  0.78
Other   |            | 0.1639     |            |       |  0.09

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:      367172.0 ave      367172 max      367172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367172
Ave neighs/atom = 45.896500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.361208752799, Press = -1.56109341753028
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -51594.403   -51594.403   -51936.881   -51936.881    331.23225    331.23225    48708.734    48708.734    132.24732    132.24732 
   42000   -51599.586   -51599.586   -51944.091   -51944.091    333.19206    333.19206    48696.522    48696.522    562.76489    562.76489 
Loop time of 172.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.790 hours/ns, 5.812 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    | 170.34     | 170.34     | 170.34     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.12
Output  | 0.00028638 | 0.00028638 | 0.00028638 |   0.0 |  0.00
Modify  | 1.335      | 1.335      | 1.335      |   0.0 |  0.78
Other   |            | 0.1616     |            |       |  0.09

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:      367094.0 ave      367094 max      367094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367094
Ave neighs/atom = 45.886750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.328399888145, Press = -0.693203772191613
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -51599.586   -51599.586   -51944.091   -51944.091    333.19206    333.19206    48696.522    48696.522    562.76489    562.76489 
   43000    -51605.31    -51605.31   -51945.602   -51945.602    329.11783    329.11783    48698.176    48698.176    377.85409    377.85409 
Loop time of 171.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.676 hours/ns, 5.826 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    | 169.95     | 169.95     | 169.95     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19987    | 0.19987    | 0.19987    |   0.0 |  0.12
Output  | 0.00022371 | 0.00022371 | 0.00022371 |   0.0 |  0.00
Modify  | 1.3256     | 1.3256     | 1.3256     |   0.0 |  0.77
Other   |            | 0.1615     |            |       |  0.09

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:      367162.0 ave      367162 max      367162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367162
Ave neighs/atom = 45.895250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48708.8933978202

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0