# 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 = 0.009 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -51989.437   -51989.437    -52292.54    -52292.54       293.15       293.15    48432.765    48432.765    6684.5453    6684.5453 
    1000   -51659.469   -51659.469   -51971.109   -51971.109    301.40691    301.40691    48720.026    48720.026   -2475.4148   -2475.4148 
Loop time of 178.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.485 ns/day, 49.491 hours/ns, 5.613 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    | 176.47     | 176.47     | 176.47     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20645    | 0.20645    | 0.20645    |   0.0 |  0.12
Output  | 0.00027464 | 0.00027464 | 0.00027464 |   0.0 |  0.00
Modify  | 1.3294     | 1.3294     | 1.3294     |   0.0 |  0.75
Other   |            | 0.1625     |            |       |  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   -51659.469   -51659.469   -51971.109   -51971.109    301.40691    301.40691    48720.026    48720.026   -2475.4148   -2475.4148 
    2000   -51690.884   -51690.884   -51986.941   -51986.941    286.33563    286.33563    48650.587    48650.587    1240.7833    1240.7833 
Loop time of 171.518 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.644 hours/ns, 5.830 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    | 169.89     | 169.89     | 169.89     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19957    | 0.19957    | 0.19957    |   0.0 |  0.12
Output  | 0.00025717 | 0.00025717 | 0.00025717 |   0.0 |  0.00
Modify  | 1.2674     | 1.2674     | 1.2674     |   0.0 |  0.74
Other   |            | 0.1577     |            |       |  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:      367416.0 ave      367416 max      367416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367416
Ave neighs/atom = 45.927000
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   -51690.884   -51690.884   -51986.941   -51986.941    286.33563    286.33563    48650.587    48650.587    1240.7833    1240.7833 
    3000   -51677.603   -51677.603   -51972.133   -51972.133     284.8583     284.8583    48683.169    48683.169    -614.4005    -614.4005 
Loop time of 196.368 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.547 hours/ns, 5.092 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.45     | 194.45     | 194.45     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22117    | 0.22117    | 0.22117    |   0.0 |  0.11
Output  | 0.00025482 | 0.00025482 | 0.00025482 |   0.0 |  0.00
Modify  | 1.516      | 1.516      | 1.516      |   0.0 |  0.77
Other   |            | 0.177      |            |       |  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:      367528.0 ave      367528 max      367528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367528
Ave neighs/atom = 45.941000
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   -51677.603   -51677.603   -51972.133   -51972.133     284.8583     284.8583    48683.169    48683.169    -614.4005    -614.4005 
    4000   -51680.645   -51680.645   -51979.695   -51979.695    289.23013    289.23013    48676.828    48676.828   -107.99685   -107.99685 
Loop time of 171.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.575 hours/ns, 5.839 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    | 169.65     | 169.65     | 169.65     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19569    | 0.19569    | 0.19569    |   0.0 |  0.11
Output  | 0.00029992 | 0.00029992 | 0.00029992 |   0.0 |  0.00
Modify  | 1.2633     | 1.2633     | 1.2633     |   0.0 |  0.74
Other   |            | 0.1576     |            |       |  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:      367434.0 ave      367434 max      367434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367434
Ave neighs/atom = 45.929250
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   -51680.645   -51680.645   -51979.695   -51979.695    289.23013    289.23013    48676.828    48676.828   -107.99685   -107.99685 
    5000   -51685.106   -51685.106    -51987.34    -51987.34    292.30992    292.30992    48654.805    48654.805    1476.3273    1476.3273 
Loop time of 191.253 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.126 hours/ns, 5.229 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    | 189.39     | 189.39     | 189.39     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21346    | 0.21346    | 0.21346    |   0.0 |  0.11
Output  | 0.00026655 | 0.00026655 | 0.00026655 |   0.0 |  0.00
Modify  | 1.4779     | 1.4779     | 1.4779     |   0.0 |  0.77
Other   |            | 0.1731     |            |       |  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:      367430.0 ave      367430 max      367430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367430
Ave neighs/atom = 45.928750
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 = 292.512975062578, Press = 742.009976579921
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   -51685.106   -51685.106    -51987.34    -51987.34    292.30992    292.30992    48654.805    48654.805    1476.3273    1476.3273 
    6000   -51675.943   -51675.943   -51989.064   -51989.064    302.83925    302.83925    48727.305    48727.305   -3689.5867   -3689.5867 
Loop time of 203.826 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.618 hours/ns, 4.906 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    | 201.79     | 201.79     | 201.79     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22426    | 0.22426    | 0.22426    |   0.0 |  0.11
Output  | 0.00022433 | 0.00022433 | 0.00022433 |   0.0 |  0.00
Modify  | 1.6266     | 1.6266     | 1.6266     |   0.0 |  0.80
Other   |            | 0.1828     |            |       |  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:      367574.0 ave      367574 max      367574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367574
Ave neighs/atom = 45.946750
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 = 292.766869887872, Press = -52.2260235112703
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   -51675.943   -51675.943   -51989.064   -51989.064    302.83925    302.83925    48727.305    48727.305   -3689.5867   -3689.5867 
    7000   -51686.654   -51686.654   -51987.095   -51987.095    290.57588    290.57588     48643.11     48643.11    2286.8776    2286.8776 
Loop time of 203.287 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.469 hours/ns, 4.919 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    | 201.24     | 201.24     | 201.24     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22836    | 0.22836    | 0.22836    |   0.0 |  0.11
Output  | 0.00022185 | 0.00022185 | 0.00022185 |   0.0 |  0.00
Modify  | 1.6377     | 1.6377     | 1.6377     |   0.0 |  0.81
Other   |            | 0.1843     |            |       |  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:      367470.0 ave      367470 max      367470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367470
Ave neighs/atom = 45.933750
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 = 292.978974644705, Press = 18.2059376893518
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   -51686.654   -51686.654   -51987.095   -51987.095    290.57588    290.57588     48643.11     48643.11    2286.8776    2286.8776 
    8000   -51677.141   -51677.141   -51985.585   -51985.585    298.31644    298.31644    48697.045    48697.045   -1542.3564   -1542.3564 
Loop time of 203.159 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.433 hours/ns, 4.922 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    | 201.1      | 201.1      | 201.1      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22601    | 0.22601    | 0.22601    |   0.0 |  0.11
Output  | 0.00030719 | 0.00030719 | 0.00030719 |   0.0 |  0.00
Modify  | 1.6487     | 1.6487     | 1.6487     |   0.0 |  0.81
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:      367582.0 ave      367582 max      367582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367582
Ave neighs/atom = 45.947750
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 = 293.092389741725, Press = 2.24072935129299
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   -51677.141   -51677.141   -51985.585   -51985.585    298.31644    298.31644    48697.045    48697.045   -1542.3564   -1542.3564 
    9000   -51683.154   -51683.154   -51985.155   -51985.155    292.08409    292.08409     48657.15     48657.15    1426.8853    1426.8853 
Loop time of 203.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.620 hours/ns, 4.906 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    | 201.77     | 201.77     | 201.77     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22723    | 0.22723    | 0.22723    |   0.0 |  0.11
Output  | 0.00026938 | 0.00026938 | 0.00026938 |   0.0 |  0.00
Modify  | 1.6484     | 1.6484     | 1.6484     |   0.0 |  0.81
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:      367502.0 ave      367502 max      367502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367502
Ave neighs/atom = 45.937750
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 = 293.022105420082, Press = 3.97220220091734
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   -51683.154   -51683.154   -51985.155   -51985.155    292.08409    292.08409     48657.15     48657.15    1426.8853    1426.8853 
   10000   -51683.647   -51683.647    -51987.47    -51987.47    293.84583    293.84583    48697.071    48697.071     -1591.62     -1591.62 
Loop time of 191.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.450 ns/day, 53.322 hours/ns, 5.209 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    | 190.03     | 190.03     | 190.03     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22217    | 0.22217    | 0.22217    |   0.0 |  0.12
Output  | 0.0003143  | 0.0003143  | 0.0003143  |   0.0 |  0.00
Modify  | 1.5316     | 1.5316     | 1.5316     |   0.0 |  0.80
Other   |            | 0.1753     |            |       |  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:      367566.0 ave      367566 max      367566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367566
Ave neighs/atom = 45.945750
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 = 293.124224783043, Press = 5.84721211503602
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   -51683.647   -51683.647    -51987.47    -51987.47    293.84583    293.84583    48697.071    48697.071     -1591.62     -1591.62 
   11000   -51675.531   -51675.531   -51984.093   -51984.093       298.43       298.43    48645.537    48645.537    2677.4847    2677.4847 
Loop time of 203.172 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.437 hours/ns, 4.922 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    | 201.13     | 201.13     | 201.13     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22612    | 0.22612    | 0.22612    |   0.0 |  0.11
Output  | 0.00022306 | 0.00022306 | 0.00022306 |   0.0 |  0.00
Modify  | 1.6349     | 1.6349     | 1.6349     |   0.0 |  0.80
Other   |            | 0.1843     |            |       |  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:      367498.0 ave      367498 max      367498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367498
Ave neighs/atom = 45.937250
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 = 293.124598887374, Press = -4.29551316308376
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   -51675.531   -51675.531   -51984.093   -51984.093       298.43       298.43    48645.537    48645.537    2677.4847    2677.4847 
   12000   -51684.215   -51684.215   -51985.158   -51985.158    291.06127    291.06127    48704.228    48704.228   -2341.9933   -2341.9933 
Loop time of 203.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.439 hours/ns, 4.922 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    | 201.13     | 201.13     | 201.13     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22691    | 0.22691    | 0.22691    |   0.0 |  0.11
Output  | 0.00034999 | 0.00034999 | 0.00034999 |   0.0 |  0.00
Modify  | 1.6381     | 1.6381     | 1.6381     |   0.0 |  0.81
Other   |            | 0.1831     |            |       |  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:      367572.0 ave      367572 max      367572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367572
Ave neighs/atom = 45.946500
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 = 293.243706270881, Press = 12.9736755090242
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   -51684.215   -51684.215   -51985.158   -51985.158    291.06127    291.06127    48704.228    48704.228   -2341.9933   -2341.9933 
   13000   -51677.123   -51677.123   -51978.164   -51978.164    291.15593    291.15593    48673.182    48673.182    366.14091    366.14091 
Loop time of 201.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.428 ns/day, 56.110 hours/ns, 4.951 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    | 199.97     | 199.97     | 199.97     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22318    | 0.22318    | 0.22318    |   0.0 |  0.11
Output  | 0.00022086 | 0.00022086 | 0.00022086 |   0.0 |  0.00
Modify  | 1.616      | 1.616      | 1.616      |   0.0 |  0.80
Other   |            | 0.1827     |            |       |  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:      367534.0 ave      367534 max      367534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367534
Ave neighs/atom = 45.941750
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 = 293.352431790249, Press = -2.37960847271544
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   -51677.123   -51677.123   -51978.164   -51978.164    291.15593    291.15593    48673.182    48673.182    366.14091    366.14091 
   14000   -51684.853   -51684.853   -51983.174   -51983.174     288.5249     288.5249    48674.865    48674.865   -173.72796   -173.72796 
Loop time of 202.291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.192 hours/ns, 4.943 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    | 200.26     | 200.26     | 200.26     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22365    | 0.22365    | 0.22365    |   0.0 |  0.11
Output  | 0.0002602  | 0.0002602  | 0.0002602  |   0.0 |  0.00
Modify  | 1.6271     | 1.6271     | 1.6271     |   0.0 |  0.80
Other   |            | 0.1831     |            |       |  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:      367502.0 ave      367502 max      367502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367502
Ave neighs/atom = 45.937750
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 = 293.290108164162, Press = 4.41963414349412
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   -51684.853   -51684.853   -51983.174   -51983.174     288.5249     288.5249    48674.865    48674.865   -173.72796   -173.72796 
   15000   -51684.593   -51684.593   -51987.267   -51987.267    292.73495    292.73495    48677.159    48677.159   -214.49178   -214.49178 
Loop time of 203.772 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.603 hours/ns, 4.907 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    | 201.72     | 201.72     | 201.72     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22566    | 0.22566    | 0.22566    |   0.0 |  0.11
Output  | 0.00026781 | 0.00026781 | 0.00026781 |   0.0 |  0.00
Modify  | 1.646      | 1.646      | 1.646      |   0.0 |  0.81
Other   |            | 0.185      |            |       |  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:      367504.0 ave      367504 max      367504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367504
Ave neighs/atom = 45.938000
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 = 293.27257040086, Press = -1.49890461288376
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   -51684.593   -51684.593   -51987.267   -51987.267    292.73495    292.73495    48677.159    48677.159   -214.49178   -214.49178 
   16000   -51681.239   -51681.239   -51988.676   -51988.676    297.34164    297.34164    48659.543    48659.543    1257.1818    1257.1818 
Loop time of 203.268 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.463 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    | 201.22     | 201.22     | 201.22     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22685    | 0.22685    | 0.22685    |   0.0 |  0.11
Output  | 0.00035096 | 0.00035096 | 0.00035096 |   0.0 |  0.00
Modify  | 1.6334     | 1.6334     | 1.6334     |   0.0 |  0.80
Other   |            | 0.1836     |            |       |  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:      367510.0 ave      367510 max      367510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367510
Ave neighs/atom = 45.938750
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 = 293.120813213946, Press = 5.82355395845426
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   -51681.239   -51681.239   -51988.676   -51988.676    297.34164    297.34164    48659.543    48659.543    1257.1818    1257.1818 
   17000   -51685.445   -51685.445   -51988.612   -51988.612    293.21226    293.21226    48714.498    48714.498   -3008.4412   -3008.4412 
Loop time of 203.389 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.497 hours/ns, 4.917 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    | 201.33     | 201.33     | 201.33     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22646    | 0.22646    | 0.22646    |   0.0 |  0.11
Output  | 0.00022791 | 0.00022791 | 0.00022791 |   0.0 |  0.00
Modify  | 1.6489     | 1.6489     | 1.6489     |   0.0 |  0.81
Other   |            | 0.1865     |            |       |  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:      367570.0 ave      367570 max      367570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367570
Ave neighs/atom = 45.946250
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 = 293.108516665008, Press = -4.28109099803041
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   -51685.445   -51685.445   -51988.612   -51988.612    293.21226    293.21226    48714.498    48714.498   -3008.4412   -3008.4412 
   18000   -51677.867   -51677.867   -51984.141   -51984.141    296.21711    296.21711    48636.474    48636.474    2995.3347    2995.3347 
Loop time of 201.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 56.009 hours/ns, 4.960 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    | 199.6      | 199.6      | 199.6      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22622    | 0.22622    | 0.22622    |   0.0 |  0.11
Output  | 0.00031105 | 0.00031105 | 0.00031105 |   0.0 |  0.00
Modify  | 1.6221     | 1.6221     | 1.6221     |   0.0 |  0.80
Other   |            | 0.1838     |            |       |  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:      367446.0 ave      367446 max      367446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367446
Ave neighs/atom = 45.930750
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 = 293.008662095627, Press = 3.41844569091455
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   -51677.867   -51677.867   -51984.141   -51984.141    296.21711    296.21711    48636.474    48636.474    2995.3347    2995.3347 
   19000   -51686.408   -51686.408   -51988.691   -51988.691    292.35721    292.35721    48704.281    48704.281   -2349.2665   -2349.2665 
Loop time of 199.682 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.433 ns/day, 55.467 hours/ns, 5.008 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    | 197.67     | 197.67     | 197.67     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22823    | 0.22823    | 0.22823    |   0.0 |  0.11
Output  | 0.00026523 | 0.00026523 | 0.00026523 |   0.0 |  0.00
Modify  | 1.5991     | 1.5991     | 1.5991     |   0.0 |  0.80
Other   |            | 0.1804     |            |       |  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:      367596.0 ave      367596 max      367596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367596
Ave neighs/atom = 45.949500
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 = 292.990607006415, Press = 1.50252762064764
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   -51686.408   -51686.408   -51988.691   -51988.691    292.35721    292.35721    48704.281    48704.281   -2349.2665   -2349.2665 
   20000    -51679.12    -51679.12   -51984.706   -51984.706    295.55163    295.55163    48650.326    48650.326    1806.4736    1806.4736 
Loop time of 171.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.683 hours/ns, 5.825 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    | 169.99     | 169.99     | 169.99     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20346    | 0.20346    | 0.20346    |   0.0 |  0.12
Output  | 0.00027285 | 0.00027285 | 0.00027285 |   0.0 |  0.00
Modify  | 1.3056     | 1.3056     | 1.3056     |   0.0 |  0.76
Other   |            | 0.1588     |            |       |  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:      367538.0 ave      367538 max      367538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367538
Ave neighs/atom = 45.942250
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 = 292.9773797856, Press = -0.319158040687065
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    -51679.12    -51679.12   -51984.706   -51984.706    295.55163    295.55163    48650.326    48650.326    1806.4736    1806.4736 
   21000   -51677.674   -51677.674   -51982.979   -51982.979    295.27966    295.27966    48692.037    48692.037    -1044.299    -1044.299 
Loop time of 190.035 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.455 ns/day, 52.788 hours/ns, 5.262 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.14     | 188.14     | 188.14     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22002    | 0.22002    | 0.22002    |   0.0 |  0.12
Output  | 0.00035091 | 0.00035091 | 0.00035091 |   0.0 |  0.00
Modify  | 1.5059     | 1.5059     | 1.5059     |   0.0 |  0.79
Other   |            | 0.1731     |            |       |  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:      367564.0 ave      367564 max      367564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367564
Ave neighs/atom = 45.945500
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 = 293.013474398917, Press = 4.16047438200332
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   -51677.674   -51677.674   -51982.979   -51982.979    295.27966    295.27966    48692.037    48692.037    -1044.299    -1044.299 
   22000   -51680.482   -51680.482   -51980.836   -51980.836    290.49133    290.49133    48674.309    48674.309    189.29295    189.29295 
Loop time of 203.598 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    | 201.53     | 201.53     | 201.53     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23104    | 0.23104    | 0.23104    |   0.0 |  0.11
Output  | 0.00031156 | 0.00031156 | 0.00031156 |   0.0 |  0.00
Modify  | 1.6468     | 1.6468     | 1.6468     |   0.0 |  0.81
Other   |            | 0.1851     |            |       |  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:      367496.0 ave      367496 max      367496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367496
Ave neighs/atom = 45.937000
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 = 293.018569727663, Press = -2.43252434581502
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   -51680.482   -51680.482   -51980.836   -51980.836    290.49133    290.49133    48674.309    48674.309    189.29295    189.29295 
   23000   -51681.865   -51681.865   -51987.246   -51987.246    295.35352    295.35352     48662.36     48662.36    1020.0889    1020.0889 
Loop time of 171.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.612 hours/ns, 5.834 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    | 169.73     | 169.73     | 169.73     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20388    | 0.20388    | 0.20388    |   0.0 |  0.12
Output  | 0.00028074 | 0.00028074 | 0.00028074 |   0.0 |  0.00
Modify  | 1.31       | 1.31       | 1.31       |   0.0 |  0.76
Other   |            | 0.1597     |            |       |  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:      367494.0 ave      367494 max      367494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367494
Ave neighs/atom = 45.936750
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 = 293.106620624694, Press = 5.94912845938796
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   -51681.865   -51681.865   -51987.246   -51987.246    295.35352    295.35352     48662.36     48662.36    1020.0889    1020.0889 
   24000   -51674.069   -51674.069    -51982.43    -51982.43    298.23607    298.23607     48715.45     48715.45     -2628.58     -2628.58 
Loop time of 171.515 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.643 hours/ns, 5.830 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    | 169.83     | 169.83     | 169.83     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20493    | 0.20493    | 0.20493    |   0.0 |  0.12
Output  | 0.00022155 | 0.00022155 | 0.00022155 |   0.0 |  0.00
Modify  | 1.316      | 1.316      | 1.316      |   0.0 |  0.77
Other   |            | 0.1603     |            |       |  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:      367496.0 ave      367496 max      367496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367496
Ave neighs/atom = 45.937000
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 = 293.139718581346, Press = -4.00933368016487
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   -51674.069   -51674.069    -51982.43    -51982.43    298.23607    298.23607     48715.45     48715.45     -2628.58     -2628.58 
   25000   -51684.672   -51684.672   -51984.966   -51984.966    290.43297    290.43297    48650.369    48650.369    1605.6326    1605.6326 
Loop time of 183.463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.471 ns/day, 50.962 hours/ns, 5.451 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.64     | 181.64     | 181.64     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21449    | 0.21449    | 0.21449    |   0.0 |  0.12
Output  | 0.00027287 | 0.00027287 | 0.00027287 |   0.0 |  0.00
Modify  | 1.4399     | 1.4399     | 1.4399     |   0.0 |  0.78
Other   |            | 0.1695     |            |       |  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:      367522.0 ave      367522 max      367522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367522
Ave neighs/atom = 45.940250
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 = 293.212059277775, Press = 2.87880305333389
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   -51684.672   -51684.672   -51984.966   -51984.966    290.43297    290.43297    48650.369    48650.369    1605.6326    1605.6326 
   26000   -51679.311   -51679.311   -51984.896   -51984.896    295.55037    295.55037    48694.282    48694.282   -1428.7715   -1428.7715 
Loop time of 201.355 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.932 hours/ns, 4.966 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    | 199.31     | 199.31     | 199.31     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23134    | 0.23134    | 0.23134    |   0.0 |  0.11
Output  | 0.00061309 | 0.00061309 | 0.00061309 |   0.0 |  0.00
Modify  | 1.6286     | 1.6286     | 1.6286     |   0.0 |  0.81
Other   |            | 0.1833     |            |       |  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:      367494.0 ave      367494 max      367494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367494
Ave neighs/atom = 45.936750
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 = 293.210463781937, Press = 0.298579228223674
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   -51679.311   -51679.311   -51984.896   -51984.896    295.55037    295.55037    48694.282    48694.282   -1428.7715   -1428.7715 
   27000    -51689.45    -51689.45   -51987.828   -51987.828    288.58011    288.58011    48653.192    48653.192    1271.8843    1271.8843 
Loop time of 204.151 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.709 hours/ns, 4.898 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    | 202.11     | 202.11     | 202.11     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22989    | 0.22989    | 0.22989    |   0.0 |  0.11
Output  | 0.00024288 | 0.00024288 | 0.00024288 |   0.0 |  0.00
Modify  | 1.6331     | 1.6331     | 1.6331     |   0.0 |  0.80
Other   |            | 0.1824     |            |       |  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:      367502.0 ave      367502 max      367502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367502
Ave neighs/atom = 45.937750
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 = 293.159139427541, Press = 1.14873221801401
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    -51689.45    -51689.45   -51987.828   -51987.828    288.58011    288.58011    48653.192    48653.192    1271.8843    1271.8843 
   28000   -51676.837   -51676.837   -51980.732   -51980.732    293.91659    293.91659    48714.862    48714.862   -2938.4454   -2938.4454 
Loop time of 192.431 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.453 hours/ns, 5.197 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    | 190.51     | 190.51     | 190.51     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22189    | 0.22189    | 0.22189    |   0.0 |  0.12
Output  | 0.00022239 | 0.00022239 | 0.00022239 |   0.0 |  0.00
Modify  | 1.5195     | 1.5195     | 1.5195     |   0.0 |  0.79
Other   |            | 0.1753     |            |       |  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:      367478.0 ave      367478 max      367478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367478
Ave neighs/atom = 45.934750
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 = 293.137751035589, Press = 0.952712851883989
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   -51676.837   -51676.837   -51980.732   -51980.732    293.91659    293.91659    48714.862    48714.862   -2938.4454   -2938.4454 
   29000   -51684.157   -51684.157   -51987.804   -51987.804    293.67577    293.67577     48618.86     48618.86    3898.8124    3898.8124 
Loop time of 171.815 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.726 hours/ns, 5.820 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    | 170.13     | 170.13     | 170.13     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2059     | 0.2059     | 0.2059     |   0.0 |  0.12
Output  | 0.00023674 | 0.00023674 | 0.00023674 |   0.0 |  0.00
Modify  | 1.3156     | 1.3156     | 1.3156     |   0.0 |  0.77
Other   |            | 0.1591     |            |       |  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:      367456.0 ave      367456 max      367456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367456
Ave neighs/atom = 45.932000
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 = 293.144741303996, Press = -0.679233816032496
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   -51684.157   -51684.157   -51987.804   -51987.804    293.67577    293.67577     48618.86     48618.86    3898.8124    3898.8124 
   30000   -51678.105   -51678.105   -51983.106   -51983.106    294.98565    294.98565    48705.384    48705.384   -2287.5618   -2287.5618 
Loop time of 172.049 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.791 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    | 170.36     | 170.36     | 170.36     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20793    | 0.20793    | 0.20793    |   0.0 |  0.12
Output  | 0.00022233 | 0.00022233 | 0.00022233 |   0.0 |  0.00
Modify  | 1.3234     | 1.3234     | 1.3234     |   0.0 |  0.77
Other   |            | 0.16       |            |       |  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:      367508.0 ave      367508 max      367508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367508
Ave neighs/atom = 45.938500
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 = 293.132106229363, Press = 2.71919377782402
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   -51678.105   -51678.105   -51983.106   -51983.106    294.98565    294.98565    48705.384    48705.384   -2287.5618   -2287.5618 
   31000   -51685.473   -51685.473   -51986.029   -51986.029    290.68582    290.68582    48661.154    48661.154    924.52168    924.52168 
Loop time of 177.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.488 ns/day, 49.203 hours/ns, 5.645 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    | 175.39     | 175.39     | 175.39     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21026    | 0.21026    | 0.21026    |   0.0 |  0.12
Output  | 0.00026572 | 0.00026572 | 0.00026572 |   0.0 |  0.00
Modify  | 1.3702     | 1.3702     | 1.3702     |   0.0 |  0.77
Other   |            | 0.1637     |            |       |  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:      367452.0 ave      367452 max      367452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367452
Ave neighs/atom = 45.931500
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 = 293.069601032923, Press = -0.864586818302536
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   -51685.473   -51685.473   -51986.029   -51986.029    290.68582    290.68582    48661.154    48661.154    924.52168    924.52168 
   32000   -51678.277   -51678.277   -51986.148   -51986.148     297.7617     297.7617    48674.603    48674.603   -4.0652833   -4.0652833 
Loop time of 194.553 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.043 hours/ns, 5.140 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.61     | 192.61     | 192.61     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22039    | 0.22039    | 0.22039    |   0.0 |  0.11
Output  | 0.00030957 | 0.00030957 | 0.00030957 |   0.0 |  0.00
Modify  | 1.5499     | 1.5499     | 1.5499     |   0.0 |  0.80
Other   |            | 0.1757     |            |       |  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:      367516.0 ave      367516 max      367516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367516
Ave neighs/atom = 45.939500
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 = 293.042716621018, Press = 2.23146777217785
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   -51678.277   -51678.277   -51986.148   -51986.148     297.7617     297.7617    48674.603    48674.603   -4.0652833   -4.0652833 
   33000   -51685.921   -51685.921    -51983.48    -51983.48    287.78756    287.78756    48682.063    48682.063   -551.02805   -551.02805 
Loop time of 196.218 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.505 hours/ns, 5.096 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    | 194.25     | 194.25     | 194.25     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2235     | 0.2235     | 0.2235     |   0.0 |  0.11
Output  | 0.00026507 | 0.00026507 | 0.00026507 |   0.0 |  0.00
Modify  | 1.5645     | 1.5645     | 1.5645     |   0.0 |  0.80
Other   |            | 0.1762     |            |       |  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:      367488.0 ave      367488 max      367488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367488
Ave neighs/atom = 45.936000
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 = 293.042431690845, Press = -1.14473371350927
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   -51685.921   -51685.921    -51983.48    -51983.48    287.78756    287.78756    48682.063    48682.063   -551.02805   -551.02805 
   34000   -51679.351   -51679.351   -51985.063   -51985.063    295.67334    295.67334     48631.75     48631.75    3165.7641    3165.7641 
Loop time of 181.522 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.423 hours/ns, 5.509 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    | 179.74     | 179.74     | 179.74     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21102    | 0.21102    | 0.21102    |   0.0 |  0.12
Output  | 0.00035351 | 0.00035351 | 0.00035351 |   0.0 |  0.00
Modify  | 1.4051     | 1.4051     | 1.4051     |   0.0 |  0.77
Other   |            | 0.1657     |            |       |  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:      367508.0 ave      367508 max      367508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367508
Ave neighs/atom = 45.938500
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 = 293.017184015306, Press = 4.53368867382622
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   -51679.351   -51679.351   -51985.063   -51985.063    295.67334    295.67334     48631.75     48631.75    3165.7641    3165.7641 
   35000   -51688.208   -51688.208    -51985.89    -51985.89    287.90727    287.90727    48705.027    48705.027   -2430.8377   -2430.8377 
Loop time of 203.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.644 hours/ns, 4.904 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    | 201.85     | 201.85     | 201.85     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23125    | 0.23125    | 0.23125    |   0.0 |  0.11
Output  | 0.00032362 | 0.00032362 | 0.00032362 |   0.0 |  0.00
Modify  | 1.651      | 1.651      | 1.651      |   0.0 |  0.81
Other   |            | 0.1839     |            |       |  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:      367558.0 ave      367558 max      367558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367558
Ave neighs/atom = 45.944750
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 = 292.985059223636, Press = -0.638134522594183
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   -51688.208   -51688.208    -51985.89    -51985.89    287.90727    287.90727    48705.027    48705.027   -2430.8377   -2430.8377 
   36000   -51683.591   -51683.591   -51985.752   -51985.752    292.23866    292.23866    48646.723    48646.723     2262.395     2262.395 
Loop time of 190.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.455 ns/day, 52.782 hours/ns, 5.263 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    | 188.12     | 188.12     | 188.12     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21788    | 0.21788    | 0.21788    |   0.0 |  0.11
Output  | 0.00027796 | 0.00027796 | 0.00027796 |   0.0 |  0.00
Modify  | 1.5032     | 1.5032     | 1.5032     |   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:      367446.0 ave      367446 max      367446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367446
Ave neighs/atom = 45.930750
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 = 292.980926942445, Press = 1.3173988145795
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   -51683.591   -51683.591   -51985.752   -51985.752    292.23866    292.23866    48646.723    48646.723     2262.395     2262.395 
   37000   -51674.907   -51674.907   -51980.913   -51980.913    295.95736    295.95736    48696.101    48696.101   -1392.9002   -1392.9002 
Loop time of 183.311 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.471 ns/day, 50.920 hours/ns, 5.455 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    | 181.5      | 181.5      | 181.5      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21473    | 0.21473    | 0.21473    |   0.0 |  0.12
Output  | 0.00022479 | 0.00022479 | 0.00022479 |   0.0 |  0.00
Modify  | 1.4286     | 1.4286     | 1.4286     |   0.0 |  0.78
Other   |            | 0.1676     |            |       |  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:      367516.0 ave      367516 max      367516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367516
Ave neighs/atom = 45.939500
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 = 292.995585613161, Press = 0.800563589552086
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   -51674.907   -51674.907   -51980.913   -51980.913    295.95736    295.95736    48696.101    48696.101   -1392.9002   -1392.9002 
   38000   -51681.892   -51681.892   -51985.424   -51985.424    293.56528    293.56528    48651.673    48651.673    1763.8527    1763.8527 
Loop time of 171.558 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.655 hours/ns, 5.829 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    | 169.89     | 169.89     | 169.89     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20462    | 0.20462    | 0.20462    |   0.0 |  0.12
Output  | 0.00022107 | 0.00022107 | 0.00022107 |   0.0 |  0.00
Modify  | 1.3057     | 1.3057     | 1.3057     |   0.0 |  0.76
Other   |            | 0.1591     |            |       |  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:      367396.0 ave      367396 max      367396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367396
Ave neighs/atom = 45.924500
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 = 293.022207146674, Press = 0.48721952955702
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   -51681.892   -51681.892   -51985.424   -51985.424    293.56528    293.56528    48651.673    48651.673    1763.8527    1763.8527 
   39000   -51682.053   -51682.053   -51983.524   -51983.524    291.57174    291.57174    48712.656    48712.656   -2774.0573   -2774.0573 
Loop time of 171.555 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.654 hours/ns, 5.829 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    | 169.88     | 169.88     | 169.88     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20357    | 0.20357    | 0.20357    |   0.0 |  0.12
Output  | 0.00022273 | 0.00022273 | 0.00022273 |   0.0 |  0.00
Modify  | 1.309      | 1.309      | 1.309      |   0.0 |  0.76
Other   |            | 0.159      |            |       |  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:      367508.0 ave      367508 max      367508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367508
Ave neighs/atom = 45.938500
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 = 293.02908944878, Press = 2.39353011781546
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   -51682.053   -51682.053   -51983.524   -51983.524    291.57174    291.57174    48712.656    48712.656   -2774.0573   -2774.0573 
   40000   -51680.045   -51680.045   -51987.135   -51987.135    297.00599    297.00599    48651.028    48651.028    1678.7105    1678.7105 
Loop time of 175.244 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.679 hours/ns, 5.706 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    | 173.54     | 173.54     | 173.54     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20424    | 0.20424    | 0.20424    |   0.0 |  0.12
Output  | 0.00021963 | 0.00021963 | 0.00021963 |   0.0 |  0.00
Modify  | 1.3416     | 1.3416     | 1.3416     |   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:      367466.0 ave      367466 max      367466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367466
Ave neighs/atom = 45.933250
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 = 293.020918068299, Press = -1.8243947845851
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   -51680.045   -51680.045   -51987.135   -51987.135    297.00599    297.00599    48651.028    48651.028    1678.7105    1678.7105 
   41000   -51681.897   -51681.897   -51984.176   -51984.176    292.35252    292.35252    48679.102    48679.102   -450.46823   -450.46823 
Loop time of 172 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.778 hours/ns, 5.814 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    | 170.33     | 170.33     | 170.33     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20276    | 0.20276    | 0.20276    |   0.0 |  0.12
Output  | 0.00022121 | 0.00022121 | 0.00022121 |   0.0 |  0.00
Modify  | 1.3129     | 1.3129     | 1.3129     |   0.0 |  0.76
Other   |            | 0.1588     |            |       |  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:      367516.0 ave      367516 max      367516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367516
Ave neighs/atom = 45.939500
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 = 293.006856722699, Press = 2.61716645641604
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   -51681.897   -51681.897   -51984.176   -51984.176    292.35252    292.35252    48679.102    48679.102   -450.46823   -450.46823 
   42000   -51677.374   -51677.374    -51982.18    -51982.18    294.79767    294.79767    48681.896    48681.896   -447.00752   -447.00752 
Loop time of 171.248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.569 hours/ns, 5.839 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    | 169.59     | 169.59     | 169.59     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20036    | 0.20036    | 0.20036    |   0.0 |  0.12
Output  | 0.00022274 | 0.00022274 | 0.00022274 |   0.0 |  0.00
Modify  | 1.3036     | 1.3036     | 1.3036     |   0.0 |  0.76
Other   |            | 0.1575     |            |       |  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:      367540.0 ave      367540 max      367540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367540
Ave neighs/atom = 45.942500
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 = 292.980078233531, Press = -0.695014919000032
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   -51677.374   -51677.374    -51982.18    -51982.18    294.79767    294.79767    48681.896    48681.896   -447.00752   -447.00752 
   43000   -51681.991   -51681.991   -51983.344   -51983.344    291.45829    291.45829    48667.088    48667.088     530.5485     530.5485 
Loop time of 171.153 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.542 hours/ns, 5.843 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    | 169.49     | 169.49     | 169.49     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19737    | 0.19737    | 0.19737    |   0.0 |  0.12
Output  | 0.00022048 | 0.00022048 | 0.00022048 |   0.0 |  0.00
Modify  | 1.3041     | 1.3041     | 1.3041     |   0.0 |  0.76
Other   |            | 0.1568     |            |       |  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:      367510.0 ave      367510 max      367510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367510
Ave neighs/atom = 45.938750
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 = 292.984057369659, Press = 1.66054654638236
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 
   43000   -51681.991   -51681.991   -51983.344   -51983.344    291.45829    291.45829    48667.088    48667.088     530.5485     530.5485 
   44000   -51675.187   -51675.187   -51983.624   -51983.624     298.3094     298.3094    48688.308    48688.308   -976.81653   -976.81653 
Loop time of 171.259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.572 hours/ns, 5.839 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    | 169.59     | 169.59     | 169.59     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1991     | 0.1991     | 0.1991     |   0.0 |  0.12
Output  | 0.00021995 | 0.00021995 | 0.00021995 |   0.0 |  0.00
Modify  | 1.3084     | 1.3084     | 1.3084     |   0.0 |  0.76
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:      367522.0 ave      367522 max      367522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367522
Ave neighs/atom = 45.940250
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48674.9804034412

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0