# 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 = 0.006 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -52030.795   -52030.795    -52292.54    -52292.54       253.15       253.15    48432.765    48432.765    5772.4501    5772.4501 
    1000   -51746.222   -51746.222   -52019.401   -52019.401    264.20834    264.20834    48611.364    48611.364    2892.2004    2892.2004 
Loop time of 172.889 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.025 hours/ns, 5.784 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.25     | 171.25     | 171.25     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19649    | 0.19649    | 0.19649    |   0.0 |  0.11
Output  | 0.00026362 | 0.00026362 | 0.00026362 |   0.0 |  0.00
Modify  | 1.289      | 1.289      | 1.289      |   0.0 |  0.75
Other   |            | 0.1581     |            |       |  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   -51746.222   -51746.222   -52019.401   -52019.401    264.20834    264.20834    48611.364    48611.364    2892.2004    2892.2004 
    2000   -51773.157   -51773.157   -52025.038   -52025.038    243.60973    243.60973      48617.7      48617.7    1547.6716    1547.6716 
Loop time of 171.066 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.518 hours/ns, 5.846 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    | 169.46     | 169.46     | 169.46     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18895    | 0.18895    | 0.18895    |   0.0 |  0.11
Output  | 0.00030987 | 0.00030987 | 0.00030987 |   0.0 |  0.00
Modify  | 1.2638     | 1.2638     | 1.2638     |   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:      367766.0 ave      367766 max      367766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367766
Ave neighs/atom = 45.970750
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   -51773.157   -51773.157   -52025.038   -52025.038    243.60973    243.60973      48617.7      48617.7    1547.6716    1547.6716 
    3000   -51762.046   -51762.046   -52018.447   -52018.447    247.98126    247.98126    48633.203    48633.203    287.06938    287.06938 
Loop time of 171.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.520 hours/ns, 5.845 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    | 169.47     | 169.47     | 169.47     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1873     | 0.1873     | 0.1873     |   0.0 |  0.11
Output  | 0.0002578  | 0.0002578  | 0.0002578  |   0.0 |  0.00
Modify  | 1.2606     | 1.2606     | 1.2606     |   0.0 |  0.74
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:      367748.0 ave      367748 max      367748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367748
Ave neighs/atom = 45.968500
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   -51762.046   -51762.046   -52018.447   -52018.447    247.98126    247.98126    48633.203    48633.203    287.06938    287.06938 
    4000    -51764.27    -51764.27   -52021.563   -52021.563    248.84381    248.84381    48641.108    48641.108   -8.5780766   -8.5780766 
Loop time of 171.553 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    | 169.93     | 169.93     | 169.93     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19577    | 0.19577    | 0.19577    |   0.0 |  0.11
Output  | 0.00031144 | 0.00031144 | 0.00031144 |   0.0 |  0.00
Modify  | 1.2669     | 1.2669     | 1.2669     |   0.0 |  0.74
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:      367704.0 ave      367704 max      367704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367704
Ave neighs/atom = 45.963000
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    -51764.27    -51764.27   -52021.563   -52021.563    248.84381    248.84381    48641.108    48641.108   -8.5780766   -8.5780766 
    5000   -51768.516   -51768.516   -52031.377   -52031.377    254.22873    254.22873    48653.504    48653.504   -885.55793   -885.55793 
Loop time of 171.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.689 hours/ns, 5.825 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.05     | 170.05     | 170.05     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19333    | 0.19333    | 0.19333    |   0.0 |  0.11
Output  | 0.00022324 | 0.00022324 | 0.00022324 |   0.0 |  0.00
Modify  | 1.2736     | 1.2736     | 1.2736     |   0.0 |  0.74
Other   |            | 0.1579     |            |       |  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:      367704.0 ave      367704 max      367704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367704
Ave neighs/atom = 45.963000
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 = 252.838538673691, Press = -523.820386257843
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   -51768.516   -51768.516   -52031.377   -52031.377    254.22873    254.22873    48653.504    48653.504   -885.55793   -885.55793 
    6000   -51760.289   -51760.289   -52024.042   -52024.042    255.09216    255.09216    48684.286    48684.286   -2906.6472   -2906.6472 
Loop time of 171.641 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.678 hours/ns, 5.826 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.98     | 169.98     | 169.98     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19338    | 0.19338    | 0.19338    |   0.0 |  0.11
Output  | 0.00022278 | 0.00022278 | 0.00022278 |   0.0 |  0.00
Modify  | 1.3071     | 1.3071     | 1.3071     |   0.0 |  0.76
Other   |            | 0.1585     |            |       |  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:      367752.0 ave      367752 max      367752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367752
Ave neighs/atom = 45.969000
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 = 252.857879395247, Press = -73.069024760961
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   -51760.289   -51760.289   -52024.042   -52024.042    255.09216    255.09216    48684.286    48684.286   -2906.6472   -2906.6472 
    7000    -51769.66    -51769.66   -52033.911   -52033.911    255.57404    255.57404     48673.55     48673.55   -2299.8246   -2299.8246 
Loop time of 201.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.428 ns/day, 56.084 hours/ns, 4.953 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    | 199.87     | 199.87     | 199.87     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2223     | 0.2223     | 0.2223     |   0.0 |  0.11
Output  | 0.00031159 | 0.00031159 | 0.00031159 |   0.0 |  0.00
Modify  | 1.6258     | 1.6258     | 1.6258     |   0.0 |  0.81
Other   |            | 0.1832     |            |       |  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:      367724.0 ave      367724 max      367724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367724
Ave neighs/atom = 45.965500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.021556989023, Press = -15.0406217186911
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    -51769.66    -51769.66   -52033.911   -52033.911    255.57404    255.57404     48673.55     48673.55   -2299.8246   -2299.8246 
    8000   -51761.551   -51761.551   -52023.452   -52023.452    253.30145    253.30145    48660.565    48660.565   -1113.0316   -1113.0316 
Loop time of 203.602 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.556 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    | 201.55     | 201.55     | 201.55     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22376    | 0.22376    | 0.22376    |   0.0 |  0.11
Output  | 0.00027019 | 0.00027019 | 0.00027019 |   0.0 |  0.00
Modify  | 1.6462     | 1.6462     | 1.6462     |   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:      367760.0 ave      367760 max      367760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367760
Ave neighs/atom = 45.970000
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 = 253.115875251815, Press = -3.17961349409209
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   -51761.551   -51761.551   -52023.452   -52023.452    253.30145    253.30145    48660.565    48660.565   -1113.0316   -1113.0316 
    9000    -51766.42    -51766.42   -52025.832   -52025.832    250.89365    250.89365    48663.278    48663.278   -1698.6705   -1698.6705 
Loop time of 203.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.642 hours/ns, 4.904 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    | 201.86     | 201.86     | 201.86     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2217     | 0.2217     | 0.2217     |   0.0 |  0.11
Output  | 0.00022274 | 0.00022274 | 0.00022274 |   0.0 |  0.00
Modify  | 1.6505     | 1.6505     | 1.6505     |   0.0 |  0.81
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:      367758.0 ave      367758 max      367758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367758
Ave neighs/atom = 45.969750
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 = 253.039279764616, Press = -1.12653933770932
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    -51766.42    -51766.42   -52025.832   -52025.832    250.89365    250.89365    48663.278    48663.278   -1698.6705   -1698.6705 
   10000   -51767.386   -51767.386   -52028.511   -52028.511    252.55045    252.55045    48667.674    48667.674   -2006.6103   -2006.6103 
Loop time of 203.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.590 hours/ns, 4.909 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    | 201.69     | 201.69     | 201.69     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22007    | 0.22007    | 0.22007    |   0.0 |  0.11
Output  | 0.00022528 | 0.00022528 | 0.00022528 |   0.0 |  0.00
Modify  | 1.6351     | 1.6351     | 1.6351     |   0.0 |  0.80
Other   |            | 0.1825     |            |       |  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:      367738.0 ave      367738 max      367738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367738
Ave neighs/atom = 45.967250
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 = 253.130061770311, Press = 2.06669663112866
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   -51767.386   -51767.386   -52028.511   -52028.511    252.55045    252.55045    48667.674    48667.674   -2006.6103   -2006.6103 
   11000   -51760.081   -51760.081   -52021.508   -52021.508    252.84277    252.84277    48681.911    48681.911   -2942.9192   -2942.9192 
Loop time of 172.809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.003 hours/ns, 5.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.13     | 171.13     | 171.13     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19469    | 0.19469    | 0.19469    |   0.0 |  0.11
Output  | 0.00026998 | 0.00026998 | 0.00026998 |   0.0 |  0.00
Modify  | 1.3211     | 1.3211     | 1.3211     |   0.0 |  0.76
Other   |            | 0.1593     |            |       |  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:      367746.0 ave      367746 max      367746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367746
Ave neighs/atom = 45.968250
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 = 253.107109219807, Press = 7.57300065124885
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   -51760.081   -51760.081   -52021.508   -52021.508    252.84277    252.84277    48681.911    48681.911   -2942.9192   -2942.9192 
   12000   -51766.616   -51766.616    -52029.13    -52029.13     253.8939     253.8939    48670.925    48670.925   -2058.0165   -2058.0165 
Loop time of 171.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.714 hours/ns, 5.822 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    | 170.11     | 170.11     | 170.11     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19282    | 0.19282    | 0.19282    |   0.0 |  0.11
Output  | 0.00022271 | 0.00022271 | 0.00022271 |   0.0 |  0.00
Modify  | 1.3094     | 1.3094     | 1.3094     |   0.0 |  0.76
Other   |            | 0.1584     |            |       |  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:      367670.0 ave      367670 max      367670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367670
Ave neighs/atom = 45.958750
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 = 253.233460177284, Press = 12.0064239323222
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   -51766.616   -51766.616    -52029.13    -52029.13     253.8939     253.8939    48670.925    48670.925   -2058.0165   -2058.0165 
   13000   -51766.067   -51766.067   -52030.123   -52030.123    255.38544    255.38544    48643.507    48643.507   -83.218433   -83.218433 
Loop time of 171.072 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.520 hours/ns, 5.845 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    | 169.43     | 169.43     | 169.43     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18696    | 0.18696    | 0.18696    |   0.0 |  0.11
Output  | 0.00021888 | 0.00021888 | 0.00021888 |   0.0 |  0.00
Modify  | 1.2958     | 1.2958     | 1.2958     |   0.0 |  0.76
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:      367770.0 ave      367770 max      367770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367770
Ave neighs/atom = 45.971250
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 = 253.311504160002, Press = 4.24457448876989
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   -51766.067   -51766.067   -52030.123   -52030.123    255.38544    255.38544    48643.507    48643.507   -83.218433   -83.218433 
   14000   -51765.012   -51765.012   -52031.239   -52031.239    257.48511    257.48511    48636.244    48636.244    452.84405    452.84405 
Loop time of 171.082 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.523 hours/ns, 5.845 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    | 169.44     | 169.44     | 169.44     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18767    | 0.18767    | 0.18767    |   0.0 |  0.11
Output  | 0.00022191 | 0.00022191 | 0.00022191 |   0.0 |  0.00
Modify  | 1.297      | 1.297      | 1.297      |   0.0 |  0.76
Other   |            | 0.1581     |            |       |  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:      367772.0 ave      367772 max      367772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367772
Ave neighs/atom = 45.971500
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 = 253.146577987798, Press = 2.32198682438874
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   -51765.012   -51765.012   -52031.239   -52031.239    257.48511    257.48511    48636.244    48636.244    452.84405    452.84405 
   15000   -51767.206   -51767.206   -52025.521   -52025.521    249.83303    249.83303    48632.783    48632.783    817.14122    817.14122 
Loop time of 175.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.492 ns/day, 48.793 hours/ns, 5.693 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    | 173.96     | 173.96     | 173.96     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19289    | 0.19289    | 0.19289    |   0.0 |  0.11
Output  | 0.00022685 | 0.00022685 | 0.00022685 |   0.0 |  0.00
Modify  | 1.3416     | 1.3416     | 1.3416     |   0.0 |  0.76
Other   |            | 0.1618     |            |       |  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:      367776.0 ave      367776 max      367776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367776
Ave neighs/atom = 45.972000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.116702554414, Press = 1.97322599842461
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   -51767.206   -51767.206   -52025.521   -52025.521    249.83303    249.83303    48632.783    48632.783    817.14122    817.14122 
   16000   -51766.846   -51766.846   -52025.935   -52025.935    250.58124    250.58124    48612.129    48612.129    2058.2742    2058.2742 
Loop time of 198.131 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.436 ns/day, 55.036 hours/ns, 5.047 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    | 196.15     | 196.15     | 196.15     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21881    | 0.21881    | 0.21881    |   0.0 |  0.11
Output  | 0.00031131 | 0.00031131 | 0.00031131 |   0.0 |  0.00
Modify  | 1.5827     | 1.5827     | 1.5827     |   0.0 |  0.80
Other   |            | 0.1806     |            |       |  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:      367730.0 ave      367730 max      367730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367730
Ave neighs/atom = 45.966250
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 = 253.007513346798, Press = 3.27980096838359
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   -51766.846   -51766.846   -52025.935   -52025.935    250.58124    250.58124    48612.129    48612.129    2058.2742    2058.2742 
   17000   -51767.393   -51767.393    -52027.63    -52027.63    251.69133    251.69133     48594.86     48594.86    3505.1159    3505.1159 
Loop time of 203.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.588 hours/ns, 4.909 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    | 201.64     | 201.64     | 201.64     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22738    | 0.22738    | 0.22738    |   0.0 |  0.11
Output  | 0.00036142 | 0.00036142 | 0.00036142 |   0.0 |  0.00
Modify  | 1.6625     | 1.6625     | 1.6625     |   0.0 |  0.82
Other   |            | 0.187      |            |       |  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:      367752.0 ave      367752 max      367752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367752
Ave neighs/atom = 45.969000
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 = 252.995730513228, Press = 1.67514726860254
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   -51767.393   -51767.393    -52027.63    -52027.63    251.69133    251.69133     48594.86     48594.86    3505.1159    3505.1159 
   18000   -51764.276   -51764.276   -52023.952   -52023.952    251.14919    251.14919    48606.617    48606.617    2698.0053    2698.0053 
Loop time of 203.797 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.610 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    | 201.73     | 201.73     | 201.73     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22519    | 0.22519    | 0.22519    |   0.0 |  0.11
Output  | 0.00022703 | 0.00022703 | 0.00022703 |   0.0 |  0.00
Modify  | 1.6536     | 1.6536     | 1.6536     |   0.0 |  0.81
Other   |            | 0.1848     |            |       |  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:      367792.0 ave      367792 max      367792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367792
Ave neighs/atom = 45.974000
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 = 252.944483086929, Press = -0.592580498618615
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   -51764.276   -51764.276   -52023.952   -52023.952    251.14919    251.14919    48606.617    48606.617    2698.0053    2698.0053 
   19000   -51768.715   -51768.715   -52031.973   -52031.973      254.614      254.614    48617.584    48617.584    1642.5034    1642.5034 
Loop time of 180.144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.480 ns/day, 50.040 hours/ns, 5.551 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    | 178.39     | 178.39     | 178.39     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19885    | 0.19885    | 0.19885    |   0.0 |  0.11
Output  | 0.00021988 | 0.00021988 | 0.00021988 |   0.0 |  0.00
Modify  | 1.3931     | 1.3931     | 1.3931     |   0.0 |  0.77
Other   |            | 0.1659     |            |       |  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:      367778.0 ave      367778 max      367778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367778
Ave neighs/atom = 45.972250
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 = 252.954321313543, Press = -1.98372433342065
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   -51768.715   -51768.715   -52031.973   -52031.973      254.614      254.614    48617.584    48617.584    1642.5034    1642.5034 
   20000   -51761.963   -51761.963   -52023.982   -52023.982    253.41476    253.41476     48631.38     48631.38     839.0472     839.0472 
Loop time of 200.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.431 ns/day, 55.653 hours/ns, 4.991 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    | 198.35     | 198.35     | 198.35     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21737    | 0.21737    | 0.21737    |   0.0 |  0.11
Output  | 0.00034895 | 0.00034895 | 0.00034895 |   0.0 |  0.00
Modify  | 1.6077     | 1.6077     | 1.6077     |   0.0 |  0.80
Other   |            | 0.1807     |            |       |  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:      367794.0 ave      367794 max      367794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367794
Ave neighs/atom = 45.974250
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 = 252.892692119486, Press = -1.4696147028324
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   -51761.963   -51761.963   -52023.982   -52023.982    253.41476    253.41476     48631.38     48631.38     839.0472     839.0472 
   21000    -51764.98    -51764.98   -52025.847   -52025.847    252.30092    252.30092    48639.849    48639.849    186.45943    186.45943 
Loop time of 203.248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.458 hours/ns, 4.920 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.21     | 201.21     | 201.21     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22404    | 0.22404    | 0.22404    |   0.0 |  0.11
Output  | 0.00022749 | 0.00022749 | 0.00022749 |   0.0 |  0.00
Modify  | 1.6366     | 1.6366     | 1.6366     |   0.0 |  0.81
Other   |            | 0.1823     |            |       |  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:      367764.0 ave      367764 max      367764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367764
Ave neighs/atom = 45.970500
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 = 252.894607518389, Press = -1.57030842141492
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    -51764.98    -51764.98   -52025.847   -52025.847    252.30092    252.30092    48639.849    48639.849    186.45943    186.45943 
   22000   -51761.731   -51761.731     -52024.5     -52024.5    254.14045    254.14045    48644.938    48644.938   -113.54947   -113.54947 
Loop time of 203.547 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.541 hours/ns, 4.913 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.48     | 201.48     | 201.48     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22719    | 0.22719    | 0.22719    |   0.0 |  0.11
Output  | 0.00022422 | 0.00022422 | 0.00022422 |   0.0 |  0.00
Modify  | 1.654      | 1.654      | 1.654      |   0.0 |  0.81
Other   |            | 0.1861     |            |       |  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:      367714.0 ave      367714 max      367714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367714
Ave neighs/atom = 45.964250
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 = 253.003369456968, Press = -1.80765742345459
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   -51761.731   -51761.731     -52024.5     -52024.5    254.14045    254.14045    48644.938    48644.938   -113.54947   -113.54947 
   23000   -51768.079   -51768.079   -52022.783   -52022.783     246.3406     246.3406    48653.129    48653.129    -805.7255    -805.7255 
Loop time of 202.964 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.379 hours/ns, 4.927 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.91     | 200.91     | 200.91     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2269     | 0.2269     | 0.2269     |   0.0 |  0.11
Output  | 0.0002239  | 0.0002239  | 0.0002239  |   0.0 |  0.00
Modify  | 1.6419     | 1.6419     | 1.6419     |   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:      367698.0 ave      367698 max      367698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367698
Ave neighs/atom = 45.962250
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 = 253.01191101991, Press = -1.7619589049743
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   -51768.079   -51768.079   -52022.783   -52022.783     246.3406     246.3406    48653.129    48653.129    -805.7255    -805.7255 
   24000   -51767.196   -51767.196   -52029.253   -52029.253     253.4521     253.4521    48679.942    48679.942   -2879.1198   -2879.1198 
Loop time of 203.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.557 hours/ns, 4.911 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.54     | 201.54     | 201.54     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22447    | 0.22447    | 0.22447    |   0.0 |  0.11
Output  | 0.00031155 | 0.00031155 | 0.00031155 |   0.0 |  0.00
Modify  | 1.6531     | 1.6531     | 1.6531     |   0.0 |  0.81
Other   |            | 0.1871     |            |       |  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:      367762.0 ave      367762 max      367762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367762
Ave neighs/atom = 45.970250
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 = 253.035668800124, Press = -2.38180224642642
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   -51767.196   -51767.196   -52029.253   -52029.253     253.4521     253.4521    48679.942    48679.942   -2879.1198   -2879.1198 
   25000   -51765.183   -51765.183    -52028.55    -52028.55    254.71875    254.71875    48689.631    48689.631   -3533.3704   -3533.3704 
Loop time of 188.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.496 hours/ns, 5.291 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    | 187.11     | 187.11     | 187.11     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21431    | 0.21431    | 0.21431    |   0.0 |  0.11
Output  | 0.00022138 | 0.00022138 | 0.00022138 |   0.0 |  0.00
Modify  | 1.4869     | 1.4869     | 1.4869     |   0.0 |  0.79
Other   |            | 0.1736     |            |       |  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:      367786.0 ave      367786 max      367786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367786
Ave neighs/atom = 45.973250
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 = 253.065995620136, Press = -0.966497840675295
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   -51765.183   -51765.183    -52028.55    -52028.55    254.71875    254.71875    48689.631    48689.631   -3533.3704   -3533.3704 
   26000   -51768.086   -51768.086   -52029.012   -52029.012    252.35807    252.35807    48663.014    48663.014   -1697.1361   -1697.1361 
Loop time of 187.848 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.180 hours/ns, 5.323 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    | 185.98     | 185.98     | 185.98     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21189    | 0.21189    | 0.21189    |   0.0 |  0.11
Output  | 0.000508   | 0.000508   | 0.000508   |   0.0 |  0.00
Modify  | 1.4841     | 1.4841     | 1.4841     |   0.0 |  0.79
Other   |            | 0.1726     |            |       |  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:      367712.0 ave      367712 max      367712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367712
Ave neighs/atom = 45.964000
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 = 253.116177219203, Press = 0.352233700248874
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   -51768.086   -51768.086   -52029.012   -52029.012    252.35807    252.35807    48663.014    48663.014   -1697.1361   -1697.1361 
   27000   -51761.486   -51761.486   -52021.528   -52021.528    251.50305    251.50305    48656.113    48656.113   -1067.0486   -1067.0486 
Loop time of 203.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.398 hours/ns, 4.925 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    | 200.98     | 200.98     | 200.98     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22529    | 0.22529    | 0.22529    |   0.0 |  0.11
Output  | 0.00036057 | 0.00036057 | 0.00036057 |   0.0 |  0.00
Modify  | 1.6418     | 1.6418     | 1.6418     |   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:      367770.0 ave      367770 max      367770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367770
Ave neighs/atom = 45.971250
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 = 253.118125818071, Press = 0.520571909597568
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   -51761.486   -51761.486   -52021.528   -52021.528    251.50305    251.50305    48656.113    48656.113   -1067.0486   -1067.0486 
   28000   -51766.461   -51766.461    -52027.45    -52027.45    252.41934    252.41934    48651.967    48651.967   -960.30613   -960.30613 
Loop time of 203.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.486 hours/ns, 4.918 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    | 201.31     | 201.31     | 201.31     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22509    | 0.22509    | 0.22509    |   0.0 |  0.11
Output  | 0.0002246  | 0.0002246  | 0.0002246  |   0.0 |  0.00
Modify  | 1.6338     | 1.6338     | 1.6338     |   0.0 |  0.80
Other   |            | 0.1844     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367718.0 ave      367718 max      367718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367718
Ave neighs/atom = 45.964750
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 = 253.144480842557, Press = 0.841433332946387
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   -51766.461   -51766.461    -52027.45    -52027.45    252.41934    252.41934    48651.967    48651.967   -960.30613   -960.30613 
   29000   -51757.852   -51757.852    -52019.44    -52019.44    252.99738    252.99738     48647.91     48647.91   -378.02108   -378.02108 
Loop time of 175.987 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.491 ns/day, 48.885 hours/ns, 5.682 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.26     | 174.26     | 174.26     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20268    | 0.20268    | 0.20268    |   0.0 |  0.12
Output  | 0.00026749 | 0.00026749 | 0.00026749 |   0.0 |  0.00
Modify  | 1.3656     | 1.3656     | 1.3656     |   0.0 |  0.78
Other   |            | 0.163      |            |       |  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:      367758.0 ave      367758 max      367758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367758
Ave neighs/atom = 45.969750
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 = 253.165358279296, Press = 1.26219768423441
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   -51757.852   -51757.852    -52019.44    -52019.44    252.99738    252.99738     48647.91     48647.91   -378.02108   -378.02108 
   30000   -51766.032   -51766.032   -52024.007   -52024.007    249.50362    249.50362    48634.076    48634.076    415.72208    415.72208 
Loop time of 171.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.742 hours/ns, 5.818 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    | 170.2      | 170.2      | 170.2      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19654    | 0.19654    | 0.19654    |   0.0 |  0.11
Output  | 0.00021965 | 0.00021965 | 0.00021965 |   0.0 |  0.00
Modify  | 1.3108     | 1.3108     | 1.3108     |   0.0 |  0.76
Other   |            | 0.1582     |            |       |  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:      367688.0 ave      367688 max      367688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367688
Ave neighs/atom = 45.961000
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 = 253.200312772714, Press = 1.53524505553362
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   -51766.032   -51766.032   -52024.007   -52024.007    249.50362    249.50362    48634.076    48634.076    415.72208    415.72208 
   31000    -51765.91    -51765.91    -52029.05    -52029.05    254.49874    254.49874    48622.409    48622.409    1378.2602    1378.2602 
Loop time of 172.116 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.810 hours/ns, 5.810 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    | 170.44     | 170.44     | 170.44     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19701    | 0.19701    | 0.19701    |   0.0 |  0.11
Output  | 0.00022174 | 0.00022174 | 0.00022174 |   0.0 |  0.00
Modify  | 1.3182     | 1.3182     | 1.3182     |   0.0 |  0.77
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:      367724.0 ave      367724 max      367724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367724
Ave neighs/atom = 45.965500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.211912666701, Press = 1.36006807841937
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    -51765.91    -51765.91    -52029.05    -52029.05    254.49874    254.49874    48622.409    48622.409    1378.2602    1378.2602 
   32000   -51764.205   -51764.205   -52027.016   -52027.016    254.18166    254.18166    48615.035    48615.035    2017.1163    2017.1163 
Loop time of 181.869 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.519 hours/ns, 5.498 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    | 180.07     | 180.07     | 180.07     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20763    | 0.20763    | 0.20763    |   0.0 |  0.11
Output  | 0.00022629 | 0.00022629 | 0.00022629 |   0.0 |  0.00
Modify  | 1.4253     | 1.4253     | 1.4253     |   0.0 |  0.78
Other   |            | 0.1669     |            |       |  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:      367754.0 ave      367754 max      367754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367754
Ave neighs/atom = 45.969250
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 = 253.172397575671, Press = 1.26643335809632
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   -51764.205   -51764.205   -52027.016   -52027.016    254.18166    254.18166    48615.035    48615.035    2017.1163    2017.1163 
   33000   -51774.648   -51774.648   -52031.504   -52031.504    248.42082    248.42082    48601.407    48601.407     2645.055     2645.055 
Loop time of 172.131 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.814 hours/ns, 5.810 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    | 170.44     | 170.44     | 170.44     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20323    | 0.20323    | 0.20323    |   0.0 |  0.12
Output  | 0.00022414 | 0.00022414 | 0.00022414 |   0.0 |  0.00
Modify  | 1.3302     | 1.3302     | 1.3302     |   0.0 |  0.77
Other   |            | 0.1614     |            |       |  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:      367752.0 ave      367752 max      367752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367752
Ave neighs/atom = 45.969000
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 = 253.152703336796, Press = 0.484773989509414
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   -51774.648   -51774.648   -52031.504   -52031.504    248.42082    248.42082    48601.407    48601.407     2645.055     2645.055 
   34000   -51763.945   -51763.945   -52025.948   -52025.948     253.3997     253.3997    48610.081    48610.081    2447.5293    2447.5293 
Loop time of 171.934 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.760 hours/ns, 5.816 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    | 170.25     | 170.25     | 170.25     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20205    | 0.20205    | 0.20205    |   0.0 |  0.12
Output  | 0.00022378 | 0.00022378 | 0.00022378 |   0.0 |  0.00
Modify  | 1.3224     | 1.3224     | 1.3224     |   0.0 |  0.77
Other   |            | 0.1605     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367782.0 ave      367782 max      367782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367782
Ave neighs/atom = 45.972750
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 = 253.115685776673, Press = -0.363907810741383
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   -51763.945   -51763.945   -52025.948   -52025.948     253.3997     253.3997    48610.081    48610.081    2447.5293    2447.5293 
   35000   -51770.005   -51770.005   -52028.992   -52028.992    250.48314    250.48314     48622.77     48622.77    1221.8952    1221.8952 
Loop time of 171.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.726 hours/ns, 5.820 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    | 170.13     | 170.13     | 170.13     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20036    | 0.20036    | 0.20036    |   0.0 |  0.12
Output  | 0.00023498 | 0.00023498 | 0.00023498 |   0.0 |  0.00
Modify  | 1.3193     | 1.3193     | 1.3193     |   0.0 |  0.77
Other   |            | 0.1599     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367768.0 ave      367768 max      367768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367768
Ave neighs/atom = 45.971000
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 = 253.092997372401, Press = -0.486661833935448
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   -51770.005   -51770.005   -52028.992   -52028.992    250.48314    250.48314     48622.77     48622.77    1221.8952    1221.8952 
   36000   -51762.921   -51762.921   -52023.791   -52023.791    252.30326    252.30326    48632.586    48632.586    540.59772    540.59772 
Loop time of 176.481 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 49.023 hours/ns, 5.666 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    | 174.74     | 174.74     | 174.74     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20661    | 0.20661    | 0.20661    |   0.0 |  0.12
Output  | 0.00031058 | 0.00031058 | 0.00031058 |   0.0 |  0.00
Modify  | 1.3671     | 1.3671     | 1.3671     |   0.0 |  0.77
Other   |            | 0.1635     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367776.0 ave      367776 max      367776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367776
Ave neighs/atom = 45.972000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.07836626602, Press = -0.481318816814402
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   -51762.921   -51762.921   -52023.791   -52023.791    252.30326    252.30326    48632.586    48632.586    540.59772    540.59772 
   37000   -51767.963   -51767.963   -52029.203   -52029.203    252.66176    252.66176    48633.245    48633.245    461.95899    461.95899 
Loop time of 188.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.414 hours/ns, 5.300 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    | 186.83     | 186.83     | 186.83     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20832    | 0.20832    | 0.20832    |   0.0 |  0.11
Output  | 0.0002853  | 0.0002853  | 0.0002853  |   0.0 |  0.00
Modify  | 1.4831     | 1.4831     | 1.4831     |   0.0 |  0.79
Other   |            | 0.1721     |            |       |  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:      367738.0 ave      367738 max      367738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367738
Ave neighs/atom = 45.967250
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 = 253.067252641771, Press = -0.54076714023858
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   -51767.963   -51767.963   -52029.203   -52029.203    252.66176    252.66176    48633.245    48633.245    461.95899    461.95899 
   38000   -51762.821   -51762.821   -52027.253   -52027.253    255.74906    255.74906    48638.779    48638.779    74.669592    74.669592 
Loop time of 188.468 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.352 hours/ns, 5.306 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    | 186.6      | 186.6      | 186.6      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21001    | 0.21001    | 0.21001    |   0.0 |  0.11
Output  | 0.00022571 | 0.00022571 | 0.00022571 |   0.0 |  0.00
Modify  | 1.4851     | 1.4851     | 1.4851     |   0.0 |  0.79
Other   |            | 0.1735     |            |       |  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:      367734.0 ave      367734 max      367734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367734
Ave neighs/atom = 45.966750
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 = 253.076515926338, Press = -0.950785285689273
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   -51762.821   -51762.821   -52027.253   -52027.253    255.74906    255.74906    48638.779    48638.779    74.669592    74.669592 
   39000   -51758.763   -51758.763   -52023.531   -52023.531    256.07348    256.07348    48658.251    48658.251   -1148.0164   -1148.0164 
Loop time of 203.613 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.559 hours/ns, 4.911 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.54     | 201.54     | 201.54     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22741    | 0.22741    | 0.22741    |   0.0 |  0.11
Output  | 0.00022576 | 0.00022576 | 0.00022576 |   0.0 |  0.00
Modify  | 1.6566     | 1.6566     | 1.6566     |   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:      367718.0 ave      367718 max      367718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367718
Ave neighs/atom = 45.964750
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 = 253.077836970378, Press = -1.9230499931629
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   -51758.763   -51758.763   -52023.531   -52023.531    256.07348    256.07348    48658.251    48658.251   -1148.0164   -1148.0164 
   40000   -51765.593   -51765.593    -52028.72    -52028.72    254.48727    254.48727    48667.441    48667.441   -1971.3419   -1971.3419 
Loop time of 203.596 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.554 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    | 201.52     | 201.52     | 201.52     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22781    | 0.22781    | 0.22781    |   0.0 |  0.11
Output  | 0.00035149 | 0.00035149 | 0.00035149 |   0.0 |  0.00
Modify  | 1.6563     | 1.6563     | 1.6563     |   0.0 |  0.81
Other   |            | 0.1877     |            |       |  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:      367728.0 ave      367728 max      367728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367728
Ave neighs/atom = 45.966000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.110609771685, Press = -1.57654085805104
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   -51765.593   -51765.593    -52028.72    -52028.72    254.48727    254.48727    48667.441    48667.441   -1971.3419   -1971.3419 
   41000   -51763.269   -51763.269   -52027.614   -52027.614    255.66476    255.66476    48667.748    48667.748   -2075.1677   -2075.1677 
Loop time of 181.517 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.421 hours/ns, 5.509 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.72     | 179.72     | 179.72     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2091     | 0.2091     | 0.2091     |   0.0 |  0.12
Output  | 0.00022718 | 0.00022718 | 0.00022718 |   0.0 |  0.00
Modify  | 1.4207     | 1.4207     | 1.4207     |   0.0 |  0.78
Other   |            | 0.168      |            |       |  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:      367784.0 ave      367784 max      367784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367784
Ave neighs/atom = 45.973000
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 = 253.113204659573, Press = -0.732097797415454
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   -51763.269   -51763.269   -52027.614   -52027.614    255.66476    255.66476    48667.748    48667.748   -2075.1677   -2075.1677 
   42000   -51771.111   -51771.111   -52030.062   -52030.062    250.44863    250.44863    48651.497    48651.497   -957.90135   -957.90135 
Loop time of 171.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.738 hours/ns, 5.819 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.17     | 170.17     | 170.17     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20231    | 0.20231    | 0.20231    |   0.0 |  0.12
Output  | 0.00022434 | 0.00022434 | 0.00022434 |   0.0 |  0.00
Modify  | 1.3199     | 1.3199     | 1.3199     |   0.0 |  0.77
Other   |            | 0.1613     |            |       |  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:      367706.0 ave      367706 max      367706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367706
Ave neighs/atom = 45.963250
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48641.3858041789

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0