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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.427092581987381*${_u_distance}
variable latticeconst_converted equal 5.427092581987381*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709258198738
Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926)
  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 (54.270926 54.270926 54.270926)
  create_atoms CPU = 0.008 seconds

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

kim_interactions Si

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

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


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159845.969888008    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.969888008*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.969888008 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_477506997611_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    159845.97    159845.97     2025.367     2025.367 
    1000    -36407.43    -36407.43   -36731.111   -36731.111    313.05228    313.05228    160421.32    160421.32     546.0986     546.0986 
Loop time of 131.277 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.658 ns/day, 36.466 hours/ns, 7.617 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    | 129.41     | 129.41     | 129.41     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2242     | 0.2242     | 0.2242     |   0.0 |  0.17
Output  | 0.00038672 | 0.00038672 | 0.00038672 |   0.0 |  0.00
Modify  | 1.4738     | 1.4738     | 1.4738     |   0.0 |  1.12
Other   |            | 0.1732     |            |       |  0.13

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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36407.43    -36407.43   -36731.111   -36731.111    313.05228    313.05228    160421.32    160421.32     546.0986     546.0986 
    2000   -36439.847   -36439.847   -36727.937   -36727.937    278.62954    278.62954    160398.09    160398.09    648.37776    648.37776 
Loop time of 129.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.667 ns/day, 35.967 hours/ns, 7.723 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    | 127.61     | 127.61     | 127.61     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22419    | 0.22419    | 0.22419    |   0.0 |  0.17
Output  | 0.00030796 | 0.00030796 | 0.00030796 |   0.0 |  0.00
Modify  | 1.468      | 1.468      | 1.468      |   0.0 |  1.13
Other   |            | 0.1731     |            |       |  0.13

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:      353044.0 ave      353044 max      353044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353044
Ave neighs/atom = 44.130500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36439.847   -36439.847   -36727.937   -36727.937    278.62954    278.62954    160398.09    160398.09    648.37776    648.37776 
    3000   -36423.907   -36423.907   -36729.953   -36729.953    295.99638    295.99638    160404.52    160404.52    661.64782    661.64782 
Loop time of 122.439 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.011 hours/ns, 8.167 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    | 120.71     | 120.71     | 120.71     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21825    | 0.21825    | 0.21825    |   0.0 |  0.18
Output  | 0.00029733 | 0.00029733 | 0.00029733 |   0.0 |  0.00
Modify  | 1.3452     | 1.3452     | 1.3452     |   0.0 |  1.10
Other   |            | 0.1647     |            |       |  0.13

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:      353058.0 ave      353058 max      353058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353058
Ave neighs/atom = 44.132250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36423.907   -36423.907   -36729.953   -36729.953    295.99638    295.99638    160404.52    160404.52    661.64782    661.64782 
    4000   -36431.502   -36431.502   -36732.391   -36732.391    291.00878    291.00878    160470.51    160470.51    192.10669    192.10669 
Loop time of 124.074 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.465 hours/ns, 8.060 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    | 122.31     | 122.31     | 122.31     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22478    | 0.22478    | 0.22478    |   0.0 |  0.18
Output  | 0.00026308 | 0.00026308 | 0.00026308 |   0.0 |  0.00
Modify  | 1.3709     | 1.3709     | 1.3709     |   0.0 |  1.10
Other   |            | 0.1657     |            |       |  0.13

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:      353206.0 ave      353206 max      353206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353206
Ave neighs/atom = 44.150750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36431.502   -36431.502   -36732.391   -36732.391    291.00878    291.00878    160470.51    160470.51    192.10669    192.10669 
    5000   -36430.868   -36430.868   -36733.846   -36733.846    293.02899    293.02899    160531.23    160531.23   -226.02009   -226.02009 
Loop time of 119.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.269 hours/ns, 8.349 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    | 118.09     | 118.09     | 118.09     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21858    | 0.21858    | 0.21858    |   0.0 |  0.18
Output  | 0.00023212 | 0.00023212 | 0.00023212 |   0.0 |  0.00
Modify  | 1.3063     | 1.3063     | 1.3063     |   0.0 |  1.09
Other   |            | 0.1598     |            |       |  0.13

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:      353130.0 ave      353130 max      353130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353130
Ave neighs/atom = 44.141250
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 = 294.216509330253, Press = 85.341684899973
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36430.868   -36430.868   -36733.846   -36733.846    293.02899    293.02899    160531.23    160531.23   -226.02009   -226.02009 
    6000   -36426.034   -36426.034   -36724.819   -36724.819    288.97347    288.97347    160527.32    160527.32   -202.30327   -202.30327 
Loop time of 118.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.868 hours/ns, 8.451 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.64     | 116.64     | 116.64     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20674    | 0.20674    | 0.20674    |   0.0 |  0.17
Output  | 0.0002707  | 0.0002707  | 0.0002707  |   0.0 |  0.00
Modify  | 1.3142     | 1.3142     | 1.3142     |   0.0 |  1.11
Other   |            | 0.1587     |            |       |  0.13

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:      352812.0 ave      352812 max      352812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352812
Ave neighs/atom = 44.101500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.742069413136, Press = 6.64576917926301
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36426.034   -36426.034   -36724.819   -36724.819    288.97347    288.97347    160527.32    160527.32   -202.30327   -202.30327 
    7000   -36433.572   -36433.572   -36731.544   -36731.544    288.18707    288.18707    160602.84    160602.84   -695.08638   -695.08638 
Loop time of 118.442 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.729 ns/day, 32.901 hours/ns, 8.443 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    | 116.75     | 116.75     | 116.75     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20882    | 0.20882    | 0.20882    |   0.0 |  0.18
Output  | 0.00027193 | 0.00027193 | 0.00027193 |   0.0 |  0.00
Modify  | 1.3241     | 1.3241     | 1.3241     |   0.0 |  1.12
Other   |            | 0.1587     |            |       |  0.13

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:      352174.0 ave      352174 max      352174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352174
Ave neighs/atom = 44.021750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.108385270682, Press = 5.91932887269844
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36433.572   -36433.572   -36731.544   -36731.544    288.18707    288.18707    160602.84    160602.84   -695.08638   -695.08638 
    8000   -36423.531   -36423.531   -36726.049   -36726.049    292.58414    292.58414    160653.24    160653.24   -834.62095   -834.62095 
Loop time of 132.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.654 ns/day, 36.692 hours/ns, 7.570 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.15     | 130.15     | 130.15     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22247    | 0.22247    | 0.22247    |   0.0 |  0.17
Output  | 0.00031057 | 0.00031057 | 0.00031057 |   0.0 |  0.00
Modify  | 1.5436     | 1.5436     | 1.5436     |   0.0 |  1.17
Other   |            | 0.1749     |            |       |  0.13

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:      352236.0 ave      352236 max      352236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352236
Ave neighs/atom = 44.029500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.095876252339, Press = 4.11664367562075
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36423.531   -36423.531   -36726.049   -36726.049    292.58414    292.58414    160653.24    160653.24   -834.62095   -834.62095 
    9000   -36432.779   -36432.779   -36739.074   -36739.074    296.23671    296.23671    160706.17    160706.17    -1165.654    -1165.654 
Loop time of 131.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.655 ns/day, 36.614 hours/ns, 7.587 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    | 129.87     | 129.87     | 129.87     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22713    | 0.22713    | 0.22713    |   0.0 |  0.17
Output  | 0.00025937 | 0.00025937 | 0.00025937 |   0.0 |  0.00
Modify  | 1.5335     | 1.5335     | 1.5335     |   0.0 |  1.16
Other   |            | 0.1772     |            |       |  0.13

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:      351994.0 ave      351994 max      351994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351994
Ave neighs/atom = 43.999250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.051539781143, Press = 4.02543290110809
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36432.779   -36432.779   -36739.074   -36739.074    296.23671    296.23671    160706.17    160706.17    -1165.654    -1165.654 
   10000   -36426.724   -36426.724   -36738.302   -36738.302    301.34655    301.34655    160639.59    160639.59   -717.53321   -717.53321 
Loop time of 118.289 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.858 hours/ns, 8.454 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    | 116.6      | 116.6      | 116.6      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20624    | 0.20624    | 0.20624    |   0.0 |  0.17
Output  | 0.00027608 | 0.00027608 | 0.00027608 |   0.0 |  0.00
Modify  | 1.3238     | 1.3238     | 1.3238     |   0.0 |  1.12
Other   |            | 0.1603     |            |       |  0.14

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:      352456.0 ave      352456 max      352456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352456
Ave neighs/atom = 44.057000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.16896062541, Press = 3.10074691203396
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36426.724   -36426.724   -36738.302   -36738.302    301.34655    301.34655    160639.59    160639.59   -717.53321   -717.53321 
   11000   -36428.282   -36428.282   -36736.072   -36736.072    297.68277    297.68277    160598.65    160598.65   -466.84139   -466.84139 
Loop time of 120.811 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.559 hours/ns, 8.277 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    | 119.08     | 119.08     | 119.08     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21416    | 0.21416    | 0.21416    |   0.0 |  0.18
Output  | 0.00029477 | 0.00029477 | 0.00029477 |   0.0 |  0.00
Modify  | 1.3548     | 1.3548     | 1.3548     |   0.0 |  1.12
Other   |            | 0.1634     |            |       |  0.14

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:      352516.0 ave      352516 max      352516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352516
Ave neighs/atom = 44.064500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.201142641871, Press = 0.937058033790292
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36428.282   -36428.282   -36736.072   -36736.072    297.68277    297.68277    160598.65    160598.65   -466.84139   -466.84139 
   12000   -36427.285   -36427.285   -36736.159   -36736.159    298.73212    298.73212     160564.9     160564.9   -163.90968   -163.90968 
Loop time of 138.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.626 ns/day, 38.368 hours/ns, 7.240 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.07     | 136.07     | 136.07     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2339     | 0.2339     | 0.2339     |   0.0 |  0.17
Output  | 0.00033376 | 0.00033376 | 0.00033376 |   0.0 |  0.00
Modify  | 1.6408     | 1.6408     | 1.6408     |   0.0 |  1.19
Other   |            | 0.1822     |            |       |  0.13

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:      352862.0 ave      352862 max      352862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352862
Ave neighs/atom = 44.107750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.429854609929, Press = 1.37219592837119
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36427.285   -36427.285   -36736.159   -36736.159    298.73212    298.73212     160564.9     160564.9   -163.90968   -163.90968 
   13000   -36431.367   -36431.367    -36735.14    -36735.14    293.79766    293.79766    160608.47    160608.47   -513.94082   -513.94082 
Loop time of 140.038 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.899 hours/ns, 7.141 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    | 137.96     | 137.96     | 137.96     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22856    | 0.22856    | 0.22856    |   0.0 |  0.16
Output  | 0.00028317 | 0.00028317 | 0.00028317 |   0.0 |  0.00
Modify  | 1.6702     | 1.6702     | 1.6702     |   0.0 |  1.19
Other   |            | 0.1834     |            |       |  0.13

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:      353210.0 ave      353210 max      353210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353210
Ave neighs/atom = 44.151250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.368500724833, Press = 1.5222841034175
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36431.367   -36431.367    -36735.14    -36735.14    293.79766    293.79766    160608.47    160608.47   -513.94082   -513.94082 
   14000   -36428.021   -36428.021   -36733.193   -36733.193    295.15079    295.15079    160743.95    160743.95   -1325.4031   -1325.4031 
Loop time of 139.603 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.779 hours/ns, 7.163 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    | 137.53     | 137.53     | 137.53     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22979    | 0.22979    | 0.22979    |   0.0 |  0.16
Output  | 0.00027309 | 0.00027309 | 0.00027309 |   0.0 |  0.00
Modify  | 1.6632     | 1.6632     | 1.6632     |   0.0 |  1.19
Other   |            | 0.1795     |            |       |  0.13

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:      352550.0 ave      352550 max      352550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352550
Ave neighs/atom = 44.068750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278375474375, Press = 2.0384852305947
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36428.021   -36428.021   -36733.193   -36733.193    295.15079    295.15079    160743.95    160743.95   -1325.4031   -1325.4031 
   15000   -36428.626   -36428.626   -36731.303   -36731.303    292.73762    292.73762    160628.44    160628.44   -699.39605   -699.39605 
Loop time of 139.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.744 hours/ns, 7.170 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    | 137.4      | 137.4      | 137.4      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22781    | 0.22781    | 0.22781    |   0.0 |  0.16
Output  | 0.00028545 | 0.00028545 | 0.00028545 |   0.0 |  0.00
Modify  | 1.6748     | 1.6748     | 1.6748     |   0.0 |  1.20
Other   |            | 0.18       |            |       |  0.13

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:      351828.0 ave      351828 max      351828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351828
Ave neighs/atom = 43.978500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.129560352651, Press = 1.52874030231011
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36428.626   -36428.626   -36731.303   -36731.303    292.73762    292.73762    160628.44    160628.44   -699.39605   -699.39605 
   16000   -36435.081   -36435.081   -36731.514   -36731.514    286.69953    286.69953    160545.31    160545.31   -330.74222   -330.74222 
Loop time of 119.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.065 hours/ns, 8.401 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    | 117.33     | 117.33     | 117.33     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21027    | 0.21027    | 0.21027    |   0.0 |  0.18
Output  | 0.0002269  | 0.0002269  | 0.0002269  |   0.0 |  0.00
Modify  | 1.3328     | 1.3328     | 1.3328     |   0.0 |  1.12
Other   |            | 0.1604     |            |       |  0.13

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:      352324.0 ave      352324 max      352324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352324
Ave neighs/atom = 44.040500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.114671057403, Press = 1.16230725139337
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36435.081   -36435.081   -36731.514   -36731.514    286.69953    286.69953    160545.31    160545.31   -330.74222   -330.74222 
   17000   -36428.093   -36428.093   -36730.872   -36730.872      292.836      292.836    160554.06    160554.06    -313.8475    -313.8475 
Loop time of 118.429 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.897 hours/ns, 8.444 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    | 116.74     | 116.74     | 116.74     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2103     | 0.2103     | 0.2103     |   0.0 |  0.18
Output  | 0.00023116 | 0.00023116 | 0.00023116 |   0.0 |  0.00
Modify  | 1.3222     | 1.3222     | 1.3222     |   0.0 |  1.12
Other   |            | 0.1605     |            |       |  0.14

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:      352576.0 ave      352576 max      352576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352576
Ave neighs/atom = 44.072000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.154363113207, Press = 0.769820964761734
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36428.093   -36428.093   -36730.872   -36730.872      292.836      292.836    160554.06    160554.06    -313.8475    -313.8475 
   18000   -36431.062   -36431.062   -36730.837   -36730.837    289.93181    289.93181    160510.13    160510.13   -97.144683   -97.144683 
Loop time of 118.336 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.871 hours/ns, 8.451 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.64     | 116.64     | 116.64     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21081    | 0.21081    | 0.21081    |   0.0 |  0.18
Output  | 0.00022475 | 0.00022475 | 0.00022475 |   0.0 |  0.00
Modify  | 1.3224     | 1.3224     | 1.3224     |   0.0 |  1.12
Other   |            | 0.16       |            |       |  0.14

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:      352358.0 ave      352358 max      352358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352358
Ave neighs/atom = 44.044750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212873245789, Press = 0.492059333544627
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36431.062   -36431.062   -36730.837   -36730.837    289.93181    289.93181    160510.13    160510.13   -97.144683   -97.144683 
   19000   -36426.941   -36426.941   -36730.421   -36730.421    293.51482    293.51482    160461.03    160461.03    345.68853    345.68853 
Loop time of 118.382 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.884 hours/ns, 8.447 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    | 116.69     | 116.69     | 116.69     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21065    | 0.21065    | 0.21065    |   0.0 |  0.18
Output  | 0.00022799 | 0.00022799 | 0.00022799 |   0.0 |  0.00
Modify  | 1.3213     | 1.3213     | 1.3213     |   0.0 |  1.12
Other   |            | 0.1598     |            |       |  0.14

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:      352542.0 ave      352542 max      352542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352542
Ave neighs/atom = 44.067750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.236399685714, Press = 1.19657618458238
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36426.941   -36426.941   -36730.421   -36730.421    293.51482    293.51482    160461.03    160461.03    345.68853    345.68853 
   20000   -36433.359   -36433.359   -36738.727   -36738.727    295.34038    295.34038    160471.01    160471.01    186.03102    186.03102 
Loop time of 134.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.272 hours/ns, 7.453 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.21     | 132.21     | 132.21     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2298     | 0.2298     | 0.2298     |   0.0 |  0.17
Output  | 0.00023629 | 0.00023629 | 0.00023629 |   0.0 |  0.00
Modify  | 1.5613     | 1.5613     | 1.5613     |   0.0 |  1.16
Other   |            | 0.1785     |            |       |  0.13

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:      353152.0 ave      353152 max      353152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353152
Ave neighs/atom = 44.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219023572138, Press = 1.32861794410946
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36433.359   -36433.359   -36738.727   -36738.727    295.34038    295.34038    160471.01    160471.01    186.03102    186.03102 
   21000   -36422.593   -36422.593   -36729.411   -36729.411    296.74345    296.74345    160445.81    160445.81    365.64701    365.64701 
Loop time of 120.907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.585 hours/ns, 8.271 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    | 119.18     | 119.18     | 119.18     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21282    | 0.21282    | 0.21282    |   0.0 |  0.18
Output  | 0.00022754 | 0.00022754 | 0.00022754 |   0.0 |  0.00
Modify  | 1.3535     | 1.3535     | 1.3535     |   0.0 |  1.12
Other   |            | 0.1619     |            |       |  0.13

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:      353316.0 ave      353316 max      353316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353316
Ave neighs/atom = 44.164500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.230842047513, Press = 1.82363351091223
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36422.593   -36422.593   -36729.411   -36729.411    296.74345    296.74345    160445.81    160445.81    365.64701    365.64701 
   22000   -36430.127   -36430.127   -36736.471   -36736.471     296.2845     296.2845     160459.4     160459.4    295.13788    295.13788 
Loop time of 119.022 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.062 hours/ns, 8.402 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    | 117.32     | 117.32     | 117.32     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21576    | 0.21576    | 0.21576    |   0.0 |  0.18
Output  | 0.00023047 | 0.00023047 | 0.00023047 |   0.0 |  0.00
Modify  | 1.3284     | 1.3284     | 1.3284     |   0.0 |  1.12
Other   |            | 0.1606     |            |       |  0.13

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:      352828.0 ave      352828 max      352828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352828
Ave neighs/atom = 44.103500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278249637577, Press = 1.80883155577447
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36430.127   -36430.127   -36736.471   -36736.471     296.2845     296.2845     160459.4     160459.4    295.13788    295.13788 
   23000   -36424.835   -36424.835   -36732.932   -36732.932    297.98079    297.98079    160503.95    160503.95    78.156764    78.156764 
Loop time of 119.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.723 ns/day, 33.204 hours/ns, 8.366 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    | 117.82     | 117.82     | 117.82     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21505    | 0.21505    | 0.21505    |   0.0 |  0.18
Output  | 0.00022989 | 0.00022989 | 0.00022989 |   0.0 |  0.00
Modify  | 1.3386     | 1.3386     | 1.3386     |   0.0 |  1.12
Other   |            | 0.1612     |            |       |  0.13

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:      353084.0 ave      353084 max      353084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353084
Ave neighs/atom = 44.135500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.263510291917, Press = 0.889244891854787
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36424.835   -36424.835   -36732.932   -36732.932    297.98079    297.98079    160503.95    160503.95    78.156764    78.156764 
   24000   -36433.467   -36433.467     -36737.5     -36737.5    294.04971    294.04971    160455.21    160455.21    300.38475    300.38475 
Loop time of 136.314 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.865 hours/ns, 7.336 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.29     | 134.29     | 134.29     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23685    | 0.23685    | 0.23685    |   0.0 |  0.17
Output  | 0.00030984 | 0.00030984 | 0.00030984 |   0.0 |  0.00
Modify  | 1.6051     | 1.6051     | 1.6051     |   0.0 |  1.18
Other   |            | 0.182      |            |       |  0.13

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:      352842.0 ave      352842 max      352842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352842
Ave neighs/atom = 44.105250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.244611925643, Press = 0.82650740245546
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36433.467   -36433.467     -36737.5     -36737.5    294.04971    294.04971    160455.21    160455.21    300.38475    300.38475 
   25000   -36423.187   -36423.187   -36728.561   -36728.561    295.34598    295.34598    160502.27    160502.27    46.835814    46.835814 
Loop time of 139.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.785 hours/ns, 7.162 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    | 137.56     | 137.56     | 137.56     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23449    | 0.23449    | 0.23449    |   0.0 |  0.17
Output  | 0.00023691 | 0.00023691 | 0.00023691 |   0.0 |  0.00
Modify  | 1.6505     | 1.6505     | 1.6505     |   0.0 |  1.18
Other   |            | 0.1842     |            |       |  0.13

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:      353316.0 ave      353316 max      353316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353316
Ave neighs/atom = 44.164500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.277912229611, Press = 1.130488711017
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36423.187   -36423.187   -36728.561   -36728.561    295.34598    295.34598    160502.27    160502.27    46.835814    46.835814 
   26000   -36432.715   -36432.715   -36731.165   -36731.165    288.64981    288.64981    160579.76    160579.76   -528.33144   -528.33144 
Loop time of 140.141 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.928 hours/ns, 7.136 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.06     | 138.06     | 138.06     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24139    | 0.24139    | 0.24139    |   0.0 |  0.17
Output  | 0.00029274 | 0.00029274 | 0.00029274 |   0.0 |  0.00
Modify  | 1.6603     | 1.6603     | 1.6603     |   0.0 |  1.18
Other   |            | 0.1843     |            |       |  0.13

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:      352628.0 ave      352628 max      352628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352628
Ave neighs/atom = 44.078500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.304084575766, Press = 1.54728529978162
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36432.715   -36432.715   -36731.165   -36731.165    288.64981    288.64981    160579.76    160579.76   -528.33144   -528.33144 
   27000     -36422.4     -36422.4   -36726.526   -36726.526    294.13908    294.13908    160612.08    160612.08    -578.9924    -578.9924 
Loop time of 140.353 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.987 hours/ns, 7.125 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.26     | 138.26     | 138.26     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24071    | 0.24071    | 0.24071    |   0.0 |  0.17
Output  | 0.00027981 | 0.00027981 | 0.00027981 |   0.0 |  0.00
Modify  | 1.6619     | 1.6619     | 1.6619     |   0.0 |  1.18
Other   |            | 0.1864     |            |       |  0.13

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:      352328.0 ave      352328 max      352328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352328
Ave neighs/atom = 44.041000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.337302121549, Press = 1.1956640579393
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000     -36422.4     -36422.4   -36726.526   -36726.526    294.13908    294.13908    160612.08    160612.08    -578.9924    -578.9924 
   28000   -36432.078   -36432.078   -36731.749   -36731.749    289.83018    289.83018    160548.62    160548.62   -295.50576   -295.50576 
Loop time of 139.747 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.819 hours/ns, 7.156 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    | 137.66     | 137.66     | 137.66     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23556    | 0.23556    | 0.23556    |   0.0 |  0.17
Output  | 0.00022323 | 0.00022323 | 0.00022323 |   0.0 |  0.00
Modify  | 1.6703     | 1.6703     | 1.6703     |   0.0 |  1.20
Other   |            | 0.1822     |            |       |  0.13

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:      351984.0 ave      351984 max      351984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351984
Ave neighs/atom = 43.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.361154665786, Press = 0.706631280590933
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36432.078   -36432.078   -36731.749   -36731.749    289.83018    289.83018    160548.62    160548.62   -295.50576   -295.50576 
   29000   -36428.045   -36428.045   -36732.644   -36732.644    294.59761    294.59761    160579.06    160579.06   -410.21182   -410.21182 
Loop time of 140.165 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.935 hours/ns, 7.134 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.07     | 138.07     | 138.07     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23044    | 0.23044    | 0.23044    |   0.0 |  0.16
Output  | 0.00022817 | 0.00022817 | 0.00022817 |   0.0 |  0.00
Modify  | 1.6812     | 1.6812     | 1.6812     |   0.0 |  1.20
Other   |            | 0.1836     |            |       |  0.13

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:      352622.0 ave      352622 max      352622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352622
Ave neighs/atom = 44.077750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.368677101032, Press = 0.631174368188907
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36428.045   -36428.045   -36732.644   -36732.644    294.59761    294.59761    160579.06    160579.06   -410.21182   -410.21182 
   30000   -36434.669   -36434.669   -36732.927   -36732.927    288.46394    288.46394    160547.95    160547.95   -332.61793   -332.61793 
Loop time of 133.254 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.648 ns/day, 37.015 hours/ns, 7.504 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.3      | 131.3      | 131.3      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22326    | 0.22326    | 0.22326    |   0.0 |  0.17
Output  | 0.0004951  | 0.0004951  | 0.0004951  |   0.0 |  0.00
Modify  | 1.5564     | 1.5564     | 1.5564     |   0.0 |  1.17
Other   |            | 0.1754     |            |       |  0.13

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:      352514.0 ave      352514 max      352514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352514
Ave neighs/atom = 44.064250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.323497010619, Press = 0.276579761795294
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36434.669   -36434.669   -36732.927   -36732.927    288.46394    288.46394    160547.95    160547.95   -332.61793   -332.61793 
   31000   -36424.666   -36424.666   -36730.384   -36730.384    295.67908    295.67908     160576.3     160576.3   -407.62187   -407.62187 
Loop time of 130.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.662 ns/day, 36.250 hours/ns, 7.663 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.59     | 128.59     | 128.59     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22107    | 0.22107    | 0.22107    |   0.0 |  0.17
Output  | 0.00034026 | 0.00034026 | 0.00034026 |   0.0 |  0.00
Modify  | 1.5185     | 1.5185     | 1.5185     |   0.0 |  1.16
Other   |            | 0.1736     |            |       |  0.13

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:      352490.0 ave      352490 max      352490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352490
Ave neighs/atom = 44.061250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.315071934847, Press = 0.402914554781883
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36424.666   -36424.666   -36730.384   -36730.384    295.67908    295.67908     160576.3     160576.3   -407.62187   -407.62187 
   32000    -36433.49    -36433.49   -36736.706   -36736.706    293.25933    293.25933    160721.76    160721.76   -1312.4706   -1312.4706 
Loop time of 132.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.651 ns/day, 36.844 hours/ns, 7.539 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    | 130.7      | 130.7      | 130.7      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22127    | 0.22127    | 0.22127    |   0.0 |  0.17
Output  | 0.0002256  | 0.0002256  | 0.0002256  |   0.0 |  0.00
Modify  | 1.5426     | 1.5426     | 1.5426     |   0.0 |  1.16
Other   |            | 0.1741     |            |       |  0.13

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:      352660.0 ave      352660 max      352660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352660
Ave neighs/atom = 44.082500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.321397839527, Press = 0.330400506396812
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -36433.49    -36433.49   -36736.706   -36736.706    293.25933    293.25933    160721.76    160721.76   -1312.4706   -1312.4706 
   33000   -36428.782   -36428.782   -36729.895   -36729.895    291.22465    291.22465    160665.39    160665.39   -1064.2673   -1064.2673 
Loop time of 118.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.731 ns/day, 32.843 hours/ns, 8.458 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.55     | 116.55     | 116.55     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20882    | 0.20882    | 0.20882    |   0.0 |  0.18
Output  | 0.00022698 | 0.00022698 | 0.00022698 |   0.0 |  0.00
Modify  | 1.3146     | 1.3146     | 1.3146     |   0.0 |  1.11
Other   |            | 0.1598     |            |       |  0.14

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:      352422.0 ave      352422 max      352422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352422
Ave neighs/atom = 44.052750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160505.80281958

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0