# 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 3.572566911578178*${_u_distance}
variable latticeconst_converted equal 3.572566911578178*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.57256691157818
Lattice spacing in x,y,z = 3.5725669 3.5725669 3.5725669
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 (35.725669 35.725669 35.725669)
  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 (35.725669 35.725669 35.725669)
  create_atoms CPU = 0.002 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 EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 45597.5086795971    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45597.5086795971*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45597.5086795971 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_374144505645_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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58428.789   -58428.789    -58773.25    -58773.25       333.15       333.15    45597.509    45597.509    8069.0437    8069.0437 
    1000   -58045.818   -58045.818   -58416.857   -58416.857    358.85543    358.85543    45850.209    45850.209    3036.9917    3036.9917 
Loop time of 5346.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1485.053 hours/ns, 0.187 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    | 5345.2     | 5345.2     | 5345.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16911    | 0.16911    | 0.16911    |   0.0 |  0.00
Output  | 0.00029106 | 0.00029106 | 0.00029106 |   0.0 |  0.00
Modify  | 0.64489    | 0.64489    | 0.64489    |   0.0 |  0.01
Other   |            | 0.1462     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58045.818   -58045.818   -58416.857   -58416.857    358.85543    358.85543    45850.209    45850.209    3036.9917    3036.9917 
    2000   -58083.263   -58083.263   -58415.478   -58415.478    321.30588    321.30588    45857.779    45857.779    1473.6128    1473.6128 
Loop time of 5194.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1442.786 hours/ns, 0.193 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    | 5193       | 5193       | 5193       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17501    | 0.17501    | 0.17501    |   0.0 |  0.00
Output  | 0.00014659 | 0.00014659 | 0.00014659 |   0.0 |  0.00
Modify  | 0.67393    | 0.67393    | 0.67393    |   0.0 |  0.01
Other   |            | 0.1558     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975288.0 ave      975288 max      975288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975288
Ave neighs/atom = 121.91100
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58083.263   -58083.263   -58415.478   -58415.478    321.30588    321.30588    45857.779    45857.779    1473.6128    1473.6128 
    3000   -58064.653   -58064.653   -58413.957   -58413.957    337.83474    337.83474    45874.517    45874.517    414.56194    414.56194 
Loop time of 5177.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1438.119 hours/ns, 0.193 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    | 5176.3     | 5176.3     | 5176.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16399    | 0.16399    | 0.16399    |   0.0 |  0.00
Output  | 0.00028405 | 0.00028405 | 0.00028405 |   0.0 |  0.00
Modify  | 0.63967    | 0.63967    | 0.63967    |   0.0 |  0.01
Other   |            | 0.1366     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975272.0 ave      975272 max      975272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975272
Ave neighs/atom = 121.90900
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58064.653   -58064.653   -58413.957   -58413.957    337.83474    337.83474    45874.517    45874.517    414.56194    414.56194 
    4000   -58073.123   -58073.123   -58420.352   -58420.352    335.82706    335.82706    45877.018    45877.018    260.34514    260.34514 
Loop time of 5202.39 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1445.107 hours/ns, 0.192 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    | 5201.4     | 5201.4     | 5201.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17241    | 0.17241    | 0.17241    |   0.0 |  0.00
Output  | 0.00016371 | 0.00016371 | 0.00016371 |   0.0 |  0.00
Modify  | 0.67442    | 0.67442    | 0.67442    |   0.0 |  0.01
Other   |            | 0.1557     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975098.0 ave      975098 max      975098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975098
Ave neighs/atom = 121.88725
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58073.123   -58073.123   -58420.352   -58420.352    335.82706    335.82706    45877.018    45877.018    260.34514    260.34514 
    5000    -58072.83    -58072.83   -58415.336   -58415.336    331.25908    331.25908    45880.701    45880.701   -150.89345   -150.89345 
Loop time of 5082.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1411.852 hours/ns, 0.197 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    | 5081.7     | 5081.7     | 5081.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17194    | 0.17194    | 0.17194    |   0.0 |  0.00
Output  | 0.00012317 | 0.00012317 | 0.00012317 |   0.0 |  0.00
Modify  | 0.67665    | 0.67665    | 0.67665    |   0.0 |  0.01
Other   |            | 0.161      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975210.0 ave      975210 max      975210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975210
Ave neighs/atom = 121.90125
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 = 334.131307011687, Press = 1188.50110997909
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58072.83    -58072.83   -58415.336   -58415.336    331.25908    331.25908    45880.701    45880.701   -150.89345   -150.89345 
    6000   -58066.804   -58066.804   -58412.917   -58412.917    334.74784    334.74784    45901.022    45901.022   -1556.0688   -1556.0688 
Loop time of 5018.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1393.955 hours/ns, 0.199 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    | 5017.2     | 5017.2     | 5017.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17743    | 0.17743    | 0.17743    |   0.0 |  0.00
Output  | 0.0002124  | 0.0002124  | 0.0002124  |   0.0 |  0.00
Modify  | 0.71345    | 0.71345    | 0.71345    |   0.0 |  0.01
Other   |            | 0.1712     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975252.0 ave      975252 max      975252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975252
Ave neighs/atom = 121.90650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.685892254711, Press = 148.357974789985
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58066.804   -58066.804   -58412.917   -58412.917    334.74784    334.74784    45901.022    45901.022   -1556.0688   -1556.0688 
    7000   -58076.718   -58076.718   -58420.266   -58420.266    332.26738    332.26738    45908.035    45908.035   -2671.6274   -2671.6274 
Loop time of 5074.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1409.480 hours/ns, 0.197 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    | 5073.1     | 5073.1     | 5073.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17793    | 0.17793    | 0.17793    |   0.0 |  0.00
Output  | 0.00012041 | 0.00012041 | 0.00012041 |   0.0 |  0.00
Modify  | 0.70854    | 0.70854    | 0.70854    |   0.0 |  0.01
Other   |            | 0.1657     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975234.0 ave      975234 max      975234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975234
Ave neighs/atom = 121.90425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107447619299, Press = 60.954981286789
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58076.718   -58076.718   -58420.266   -58420.266    332.26738    332.26738    45908.035    45908.035   -2671.6274   -2671.6274 
    8000    -58065.34    -58065.34   -58408.752   -58408.752    332.13573    332.13573    45899.299    45899.299   -1494.3782   -1494.3782 
Loop time of 5085.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1412.598 hours/ns, 0.197 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5084.4     | 5084.4     | 5084.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16967    | 0.16967    | 0.16967    |   0.0 |  0.00
Output  | 0.00018602 | 0.00018602 | 0.00018602 |   0.0 |  0.00
Modify  | 0.67449    | 0.67449    | 0.67449    |   0.0 |  0.01
Other   |            | 0.1481     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975222.0 ave      975222 max      975222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975222
Ave neighs/atom = 121.90275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.075323397961, Press = 25.7572230896376
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58065.34    -58065.34   -58408.752   -58408.752    332.13573    332.13573    45899.299    45899.299   -1494.3782   -1494.3782 
    9000   -58075.847   -58075.847   -58419.026   -58419.026    331.90971    331.90971    45892.506    45892.506   -1191.5578   -1191.5578 
Loop time of 5068.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1408.053 hours/ns, 0.197 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    | 5067.9     | 5067.9     | 5067.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17855    | 0.17855    | 0.17855    |   0.0 |  0.00
Output  | 0.00020223 | 0.00020223 | 0.00020223 |   0.0 |  0.00
Modify  | 0.70456    | 0.70456    | 0.70456    |   0.0 |  0.01
Other   |            | 0.1646     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975144.0 ave      975144 max      975144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975144
Ave neighs/atom = 121.89300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.062040361693, Press = 15.0275643670997
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58075.847   -58075.847   -58419.026   -58419.026    331.90971    331.90971    45892.506    45892.506   -1191.5578   -1191.5578 
   10000   -58068.836   -58068.836   -58413.845   -58413.845    333.67958    333.67958    45899.121    45899.121   -1613.2128   -1613.2128 
Loop time of 5030.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1397.389 hours/ns, 0.199 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5029.7     | 5029.7     | 5029.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15451    | 0.15451    | 0.15451    |   0.0 |  0.00
Output  | 0.00013747 | 0.00013747 | 0.00013747 |   0.0 |  0.00
Modify  | 0.6097     | 0.6097     | 0.6097     |   0.0 |  0.01
Other   |            | 0.1181     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975232.0 ave      975232 max      975232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975232
Ave neighs/atom = 121.90400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.144497001741, Press = 9.41395024633008
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58068.836   -58068.836   -58413.845   -58413.845    333.67958    333.67958    45899.121    45899.121   -1613.2128   -1613.2128 
   11000    -58064.78    -58064.78   -58409.893   -58409.893    333.78044    333.78044     45907.48     45907.48   -2070.4031   -2070.4031 
Loop time of 5038.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1399.536 hours/ns, 0.198 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    | 5037.4     | 5037.4     | 5037.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15666    | 0.15666    | 0.15666    |   0.0 |  0.00
Output  | 0.00012351 | 0.00012351 | 0.00012351 |   0.0 |  0.00
Modify  | 0.61726    | 0.61726    | 0.61726    |   0.0 |  0.01
Other   |            | 0.1215     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      974968.0 ave      974968 max      974968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974968
Ave neighs/atom = 121.87100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.15045374131, Press = 4.76993408585711
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58064.78    -58064.78   -58409.893   -58409.893    333.78044    333.78044     45907.48     45907.48   -2070.4031   -2070.4031 
   12000   -58072.511   -58072.511   -58417.901   -58417.901    334.04852    334.04852    45914.203    45914.203   -2742.3024   -2742.3024 
Loop time of 5032.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1397.866 hours/ns, 0.199 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5031.4     | 5031.4     | 5031.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1549     | 0.1549     | 0.1549     |   0.0 |  0.00
Output  | 0.00012192 | 0.00012192 | 0.00012192 |   0.0 |  0.00
Modify  | 0.60883    | 0.60883    | 0.60883    |   0.0 |  0.01
Other   |            | 0.1175     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975092.0 ave      975092 max      975092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975092
Ave neighs/atom = 121.88650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.359531320525, Press = -1.88583696169794
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58072.511   -58072.511   -58417.901   -58417.901    334.04852    334.04852    45914.203    45914.203   -2742.3024   -2742.3024 
   13000   -58061.899   -58061.899   -58407.904   -58407.904    334.64346    334.64346    45908.604    45908.604   -2107.3412   -2107.3412 
Loop time of 5031.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1397.616 hours/ns, 0.199 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5030.5     | 5030.5     | 5030.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15462    | 0.15462    | 0.15462    |   0.0 |  0.00
Output  | 0.00013502 | 0.00013502 | 0.00013502 |   0.0 |  0.00
Modify  | 0.61194    | 0.61194    | 0.61194    |   0.0 |  0.01
Other   |            | 0.1185     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975154.0 ave      975154 max      975154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975154
Ave neighs/atom = 121.89425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.46772902281, Press = -4.87953508465255
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58061.899   -58061.899   -58407.904   -58407.904    334.64346    334.64346    45908.604    45908.604   -2107.3412   -2107.3412 
   14000   -58068.386   -58068.386   -58415.355   -58415.355    335.57538    335.57538    45888.457    45888.457   -688.57652   -688.57652 
Loop time of 5035.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1398.872 hours/ns, 0.199 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5035.1     | 5035.1     | 5035.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15481    | 0.15481    | 0.15481    |   0.0 |  0.00
Output  | 0.00013086 | 0.00013086 | 0.00013086 |   0.0 |  0.00
Modify  | 0.61187    | 0.61187    | 0.61187    |   0.0 |  0.01
Other   |            | 0.1198     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975194.0 ave      975194 max      975194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975194
Ave neighs/atom = 121.89925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.472102817173, Press = -1.19681270180746
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58068.386   -58068.386   -58415.355   -58415.355    335.57538    335.57538    45888.457    45888.457   -688.57652   -688.57652 
   15000   -58080.224   -58080.224   -58418.093   -58418.093    326.77494    326.77494    45873.794    45873.794    163.94523    163.94523 
Loop time of 5029.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1397.081 hours/ns, 0.199 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5028.6     | 5028.6     | 5028.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15496    | 0.15496    | 0.15496    |   0.0 |  0.00
Output  | 0.00013005 | 0.00013005 | 0.00013005 |   0.0 |  0.00
Modify  | 0.61385    | 0.61385    | 0.61385    |   0.0 |  0.01
Other   |            | 0.1206     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975114.0 ave      975114 max      975114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975114
Ave neighs/atom = 121.88925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.350099173769, Press = 0.193506432038244
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58080.224   -58080.224   -58418.093   -58418.093    326.77494    326.77494    45873.794    45873.794    163.94523    163.94523 
   16000    -58070.56    -58070.56   -58413.036   -58413.036    331.23008    331.23008    45868.792    45868.792    792.97985    792.97985 
Loop time of 5035.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1398.872 hours/ns, 0.199 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5035.1     | 5035.1     | 5035.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15468    | 0.15468    | 0.15468    |   0.0 |  0.00
Output  | 0.00011652 | 0.00011652 | 0.00011652 |   0.0 |  0.00
Modify  | 0.60751    | 0.60751    | 0.60751    |   0.0 |  0.01
Other   |            | 0.1179     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975166.0 ave      975166 max      975166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975166
Ave neighs/atom = 121.89575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.269482717389, Press = 0.425868691914301
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58070.56    -58070.56   -58413.036   -58413.036    331.23008    331.23008    45868.792    45868.792    792.97985    792.97985 
   17000   -58072.344   -58072.344   -58418.986   -58418.986    335.25919    335.25919    45853.683    45853.683    2162.3894    2162.3894 
Loop time of 5188.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1441.264 hours/ns, 0.193 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    | 5187.5     | 5187.5     | 5187.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17574    | 0.17574    | 0.17574    |   0.0 |  0.00
Output  | 0.0001438  | 0.0001438  | 0.0001438  |   0.0 |  0.00
Modify  | 0.70756    | 0.70756    | 0.70756    |   0.0 |  0.01
Other   |            | 0.1624     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975104.0 ave      975104 max      975104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975104
Ave neighs/atom = 121.88800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.124228507722, Press = 0.56793933250405
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58072.344   -58072.344   -58418.986   -58418.986    335.25919    335.25919    45853.683    45853.683    2162.3894    2162.3894 
   18000   -58074.606   -58074.606   -58419.845   -58419.845    333.90229    333.90229    45834.419    45834.419    3629.0911    3629.0911 
Loop time of 5197.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1443.787 hours/ns, 0.192 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    | 5196.6     | 5196.6     | 5196.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17835    | 0.17835    | 0.17835    |   0.0 |  0.00
Output  | 0.00012422 | 0.00012422 | 0.00012422 |   0.0 |  0.00
Modify  | 0.72       | 0.72       | 0.72       |   0.0 |  0.01
Other   |            | 0.1682     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975234.0 ave      975234 max      975234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975234
Ave neighs/atom = 121.90425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.138152759327, Press = 0.986038727727601
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58074.606   -58074.606   -58419.845   -58419.845    333.90229    333.90229    45834.419    45834.419    3629.0911    3629.0911 
   19000   -58069.329   -58069.329   -58416.206   -58416.206    335.48654    335.48654    45844.025    45844.025    3144.9153    3144.9153 
Loop time of 5131.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1425.384 hours/ns, 0.195 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    | 5130.3     | 5130.3     | 5130.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18424    | 0.18424    | 0.18424    |   0.0 |  0.00
Output  | 0.0001257  | 0.0001257  | 0.0001257  |   0.0 |  0.00
Modify  | 0.74348    | 0.74348    | 0.74348    |   0.0 |  0.01
Other   |            | 0.183      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975314.0 ave      975314 max      975314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975314
Ave neighs/atom = 121.91425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.251437294397, Press = 2.88088130435047
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58069.329   -58069.329   -58416.206   -58416.206    335.48654    335.48654    45844.025    45844.025    3144.9153    3144.9153 
   20000    -58065.96    -58065.96   -58412.953   -58412.953     335.5983     335.5983    45863.866    45863.866    1537.1683    1537.1683 
Loop time of 5152.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1431.198 hours/ns, 0.194 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    | 5151.2     | 5151.2     | 5151.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18687    | 0.18687    | 0.18687    |   0.0 |  0.00
Output  | 0.00012364 | 0.00012364 | 0.00012364 |   0.0 |  0.00
Modify  | 0.75047    | 0.75047    | 0.75047    |   0.0 |  0.01
Other   |            | 0.185      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975328.0 ave      975328 max      975328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975328
Ave neighs/atom = 121.91600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.280330830413, Press = 4.34111503769687
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58065.96    -58065.96   -58412.953   -58412.953     335.5983     335.5983    45863.866    45863.866    1537.1683    1537.1683 
   21000   -58076.031   -58076.031   -58419.718   -58419.718    332.40189    332.40189    45868.241    45868.241     746.2602     746.2602 
Loop time of 5105.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1418.190 hours/ns, 0.196 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    | 5104.4     | 5104.4     | 5104.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17579    | 0.17579    | 0.17579    |   0.0 |  0.00
Output  | 0.00013046 | 0.00013046 | 0.00013046 |   0.0 |  0.00
Modify  | 0.70748    | 0.70748    | 0.70748    |   0.0 |  0.01
Other   |            | 0.1633     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975168.0 ave      975168 max      975168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975168
Ave neighs/atom = 121.89600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.343907294179, Press = 4.39525876765352
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58076.031   -58076.031   -58419.718   -58419.718    332.40189    332.40189    45868.241    45868.241     746.2602     746.2602 
   22000   -58077.344   -58077.344   -58420.018   -58420.018    331.42176    331.42176    45867.722    45867.722    774.24886    774.24886 
Loop time of 5324.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1479.146 hours/ns, 0.188 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    | 5323.9     | 5323.9     | 5323.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16846    | 0.16846    | 0.16846    |   0.0 |  0.00
Output  | 0.0001336  | 0.0001336  | 0.0001336  |   0.0 |  0.00
Modify  | 0.67813    | 0.67813    | 0.67813    |   0.0 |  0.01
Other   |            | 0.1413     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975142.0 ave      975142 max      975142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975142
Ave neighs/atom = 121.89275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.319226027312, Press = 4.50196861450341
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58077.344   -58077.344   -58420.018   -58420.018    331.42176    331.42176    45867.722    45867.722    774.24886    774.24886 
   23000   -58068.889   -58068.889   -58417.103   -58417.103    336.77949    336.77949     45873.78     45873.78    369.45469    369.45469 
Loop time of 5166.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1435.240 hours/ns, 0.194 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    | 5165.7     | 5165.7     | 5165.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18566    | 0.18566    | 0.18566    |   0.0 |  0.00
Output  | 0.00012128 | 0.00012128 | 0.00012128 |   0.0 |  0.00
Modify  | 0.74771    | 0.74771    | 0.74771    |   0.0 |  0.01
Other   |            | 0.1829     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975270.0 ave      975270 max      975270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975270
Ave neighs/atom = 121.90875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.233308211772, Press = 5.47081044529139
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58068.889   -58068.889   -58417.103   -58417.103    336.77949    336.77949     45873.78     45873.78    369.45469    369.45469 
   24000   -58076.752   -58076.752   -58419.437   -58419.437    331.43185    331.43185    45875.283    45875.283    195.66818    195.66818 
Loop time of 5222.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1450.680 hours/ns, 0.191 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    | 5221.4     | 5221.4     | 5221.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18081    | 0.18081    | 0.18081    |   0.0 |  0.00
Output  | 0.00012498 | 0.00012498 | 0.00012498 |   0.0 |  0.00
Modify  | 0.7328     | 0.7328     | 0.7328     |   0.0 |  0.01
Other   |            | 0.1718     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975224.0 ave      975224 max      975224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975224
Ave neighs/atom = 121.90300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.173864698083, Press = 6.24842585279232
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58076.752   -58076.752   -58419.437   -58419.437    331.43185    331.43185    45875.283    45875.283    195.66818    195.66818 
   25000   -58071.513   -58071.513   -58417.303   -58417.303    334.43524    334.43524     45891.95     45891.95   -1119.7502   -1119.7502 
Loop time of 5254.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1459.521 hours/ns, 0.190 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    | 5253.2     | 5253.2     | 5253.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17621    | 0.17621    | 0.17621    |   0.0 |  0.00
Output  | 0.00018754 | 0.00018754 | 0.00018754 |   0.0 |  0.00
Modify  | 0.71437    | 0.71437    | 0.71437    |   0.0 |  0.01
Other   |            | 0.1615     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975170.0 ave      975170 max      975170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975170
Ave neighs/atom = 121.89625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.176094261547, Press = 5.66325369162188
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58071.513   -58071.513   -58417.303   -58417.303    334.43524    334.43524     45891.95     45891.95   -1119.7502   -1119.7502 
   26000   -58063.249   -58063.249   -58413.338   -58413.338    338.59233    338.59233    45914.598    45914.598   -2777.1679   -2777.1679 
Loop time of 5129.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1424.804 hours/ns, 0.195 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    | 5128.3     | 5128.3     | 5128.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17167    | 0.17167    | 0.17167    |   0.0 |  0.00
Output  | 0.00012165 | 0.00012165 | 0.00012165 |   0.0 |  0.00
Modify  | 0.69108    | 0.69108    | 0.69108    |   0.0 |  0.01
Other   |            | 0.1552     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975186.0 ave      975186 max      975186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975186
Ave neighs/atom = 121.89825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.198049739376, Press = 5.52478128925994
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58063.249   -58063.249   -58413.338   -58413.338    338.59233    338.59233    45914.598    45914.598   -2777.1679   -2777.1679 
   27000   -58072.183   -58072.183   -58417.519   -58417.519    333.99644    333.99644    45919.949    45919.949    -3480.062    -3480.062 
Loop time of 5106.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1418.526 hours/ns, 0.196 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    | 5105.6     | 5105.6     | 5105.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17968    | 0.17968    | 0.17968    |   0.0 |  0.00
Output  | 0.00012032 | 0.00012032 | 0.00012032 |   0.0 |  0.00
Modify  | 0.71759    | 0.71759    | 0.71759    |   0.0 |  0.01
Other   |            | 0.1702     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975152.0 ave      975152 max      975152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975152
Ave neighs/atom = 121.89400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.265499872119, Press = 4.1504903648331
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58072.183   -58072.183   -58417.519   -58417.519    333.99644    333.99644    45919.949    45919.949    -3480.062    -3480.062 
   28000   -58066.935   -58066.935   -58411.116   -58411.116    332.87905    332.87905    45905.204    45905.204   -2170.5972   -2170.5972 
Loop time of 5149.47 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1430.409 hours/ns, 0.194 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    | 5148.5     | 5148.5     | 5148.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17023    | 0.17023    | 0.17023    |   0.0 |  0.00
Output  | 0.00012539 | 0.00012539 | 0.00012539 |   0.0 |  0.00
Modify  | 0.68726    | 0.68726    | 0.68726    |   0.0 |  0.01
Other   |            | 0.1499     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975108.0 ave      975108 max      975108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975108
Ave neighs/atom = 121.88850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.255903850258, Press = 2.98116571323502
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58066.935   -58066.935   -58411.116   -58411.116    332.87905    332.87905    45905.204    45905.204   -2170.5972   -2170.5972 
   29000   -58071.906   -58071.906   -58417.232   -58417.232    333.98724    333.98724    45894.128    45894.128   -1394.5082   -1394.5082 
Loop time of 5068.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1407.865 hours/ns, 0.197 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    | 5067.3     | 5067.3     | 5067.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17626    | 0.17626    | 0.17626    |   0.0 |  0.00
Output  | 0.00011732 | 0.00011732 | 0.00011732 |   0.0 |  0.00
Modify  | 0.69982    | 0.69982    | 0.69982    |   0.0 |  0.01
Other   |            | 0.1637     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975032.0 ave      975032 max      975032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975032
Ave neighs/atom = 121.87900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.266742109213, Press = 2.12265716943204
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58071.906   -58071.906   -58417.232   -58417.232    333.98724    333.98724    45894.128    45894.128   -1394.5082   -1394.5082 
   30000    -58063.25    -58063.25   -58414.721   -58414.721    339.92985    339.92985    45897.545    45897.545    -1219.913    -1219.913 
Loop time of 5082.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1411.704 hours/ns, 0.197 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    | 5081       | 5081       | 5081       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18736    | 0.18736    | 0.18736    |   0.0 |  0.00
Output  | 0.00011992 | 0.00011992 | 0.00011992 |   0.0 |  0.00
Modify  | 0.73774    | 0.73774    | 0.73774    |   0.0 |  0.01
Other   |            | 0.1831     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975110.0 ave      975110 max      975110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975110
Ave neighs/atom = 121.88875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.316337832259, Press = 1.47257884486237
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -58063.25    -58063.25   -58414.721   -58414.721    339.92985    339.92985    45897.545    45897.545    -1219.913    -1219.913 
   31000   -58076.749   -58076.749   -58417.058   -58417.058    329.13431    329.13431    45899.699    45899.699   -1957.7252   -1957.7252 
Loop time of 5074.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1409.602 hours/ns, 0.197 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    | 5073.4     | 5073.4     | 5073.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19092    | 0.19092    | 0.19092    |   0.0 |  0.00
Output  | 0.00012135 | 0.00012135 | 0.00012135 |   0.0 |  0.00
Modify  | 0.76807    | 0.76807    | 0.76807    |   0.0 |  0.02
Other   |            | 0.1946     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975210.0 ave      975210 max      975210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975210
Ave neighs/atom = 121.90125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.315309030337, Press = 0.471277078884423
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58076.749   -58076.749   -58417.058   -58417.058    329.13431    329.13431    45899.699    45899.699   -1957.7252   -1957.7252 
   32000   -58071.344   -58071.344   -58412.853   -58412.853    330.29558    330.29558    45920.399    45920.399    -3495.471    -3495.471 
Loop time of 4965.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1379.389 hours/ns, 0.201 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4964.9     | 4964.9     | 4964.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16394    | 0.16394    | 0.16394    |   0.0 |  0.00
Output  | 0.00013167 | 0.00013167 | 0.00013167 |   0.0 |  0.00
Modify  | 0.64247    | 0.64247    | 0.64247    |   0.0 |  0.01
Other   |            | 0.1375     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975120.0 ave      975120 max      975120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975120
Ave neighs/atom = 121.89000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.287413644816, Press = -2.4461764824852
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58071.344   -58071.344   -58412.853   -58412.853    330.29558    330.29558    45920.399    45920.399    -3495.471    -3495.471 
   33000   -58076.023   -58076.023   -58414.309   -58414.309    327.17689    327.17689    45889.493    45889.493   -1098.0479   -1098.0479 
Loop time of 4916.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.018 ns/day, 1365.607 hours/ns, 0.203 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4915.3     | 4915.3     | 4915.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14977    | 0.14977    | 0.14977    |   0.0 |  0.00
Output  | 0.00012483 | 0.00012483 | 0.00012483 |   0.0 |  0.00
Modify  | 0.58312    | 0.58312    | 0.58312    |   0.0 |  0.01
Other   |            | 0.1109     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      974988.0 ave      974988 max      974988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974988
Ave neighs/atom = 121.87350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.238534872364, Press = -1.0203648309402
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58076.023   -58076.023   -58414.309   -58414.309    327.17689    327.17689    45889.493    45889.493   -1098.0479   -1098.0479 
   34000   -58067.095   -58067.095   -58417.204   -58417.204    338.61307    338.61307    45881.414    45881.414   -38.673461   -38.673461 
Loop time of 4912.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.018 ns/day, 1364.618 hours/ns, 0.204 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    | 4911.8     | 4911.8     | 4911.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14946    | 0.14946    | 0.14946    |   0.0 |  0.00
Output  | 0.0001252  | 0.0001252  | 0.0001252  |   0.0 |  0.00
Modify  | 0.58373    | 0.58373    | 0.58373    |   0.0 |  0.01
Other   |            | 0.1112     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975170.0 ave      975170 max      975170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975170
Ave neighs/atom = 121.89625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45879.3125758002

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0