# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.005 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001
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 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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_856956178669_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.227    44984.227    8178.8559    8178.8559 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6435   -2906.6435 
Loop time of 298.163 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.290 ns/day, 82.823 hours/ns, 3.354 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    | 296.39     | 296.39     | 296.39     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28885    | 0.28885    | 0.28885    |   0.0 |  0.10
Output  | 0.0003195  | 0.0003195  | 0.0003195  |   0.0 |  0.00
Modify  | 1.3172     | 1.3172     | 1.3172     |   0.0 |  0.44
Other   |            | 0.1673     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6435   -2906.6435 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91021    324.91021    45311.937    45311.937     534.9236     534.9236 
Loop time of 301.331 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.703 hours/ns, 3.319 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    | 299.58     | 299.58     | 299.58     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28752    | 0.28752    | 0.28752    |   0.0 |  0.10
Output  | 0.00026513 | 0.00026513 | 0.00026513 |   0.0 |  0.00
Modify  | 1.2947     | 1.2947     | 1.2947     |   0.0 |  0.43
Other   |            | 0.1646     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01344e+06 ave 1.01344e+06 max 1.01344e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013444
Ave neighs/atom = 126.68050
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91021    324.91021    45311.937    45311.937     534.9236     534.9236 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38452    334.38452    45318.348    45318.348    541.60501    541.60501 
Loop time of 301.384 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.718 hours/ns, 3.318 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    | 299.64     | 299.64     | 299.64     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28819    | 0.28819    | 0.28819    |   0.0 |  0.10
Output  | 0.00025991 | 0.00025991 | 0.00025991 |   0.0 |  0.00
Modify  | 1.2937     | 1.2937     | 1.2937     |   0.0 |  0.43
Other   |            | 0.1639     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01501e+06 ave 1.01501e+06 max 1.01501e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015012
Ave neighs/atom = 126.87650
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38452    334.38452    45318.348    45318.348    541.60501    541.60501 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08982    334.08982    45332.215    45332.215    -888.7159    -888.7159 
Loop time of 301.327 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.702 hours/ns, 3.319 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    | 299.58     | 299.58     | 299.58     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28715    | 0.28715    | 0.28715    |   0.0 |  0.10
Output  | 0.00026657 | 0.00026657 | 0.00026657 |   0.0 |  0.00
Modify  | 1.294      | 1.294      | 1.294      |   0.0 |  0.43
Other   |            | 0.1641     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01516e+06 ave 1.01516e+06 max 1.01516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015162
Ave neighs/atom = 126.89525
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08982    334.08982    45332.215    45332.215    -888.7159    -888.7159 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55954    325.55954    45299.415    45299.415    2190.7189    2190.7189 
Loop time of 301.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.626 hours/ns, 3.322 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    | 299.3      | 299.3      | 299.3      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28796    | 0.28796    | 0.28796    |   0.0 |  0.10
Output  | 0.00027773 | 0.00027773 | 0.00027773 |   0.0 |  0.00
Modify  | 1.2966     | 1.2966     | 1.2966     |   0.0 |  0.43
Other   |            | 0.1651     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01370e+06 ave  1.0137e+06 max  1.0137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013700
Ave neighs/atom = 126.71250
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 = 332.327050878985, Press = -479.939861865851
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55954    325.55954    45299.415    45299.415    2190.7189    2190.7189 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22826    335.22826    45349.425    45349.425   -2325.0715   -2325.0715 
Loop time of 301.374 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.715 hours/ns, 3.318 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    | 299.59     | 299.59     | 299.59     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28985    | 0.28985    | 0.28985    |   0.0 |  0.10
Output  | 0.00022945 | 0.00022945 | 0.00022945 |   0.0 |  0.00
Modify  | 1.3262     | 1.3262     | 1.3262     |   0.0 |  0.44
Other   |            | 0.165      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01598e+06 ave 1.01598e+06 max 1.01598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015978
Ave neighs/atom = 126.99725
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 = 332.727258946412, Press = 38.6713734357842
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22826    335.22826    45349.425    45349.425   -2325.0715   -2325.0715 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22846    332.22846    45325.297    45325.297   -755.11814   -755.11814 
Loop time of 301.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.624 hours/ns, 3.322 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    | 299.27     | 299.27     | 299.27     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28702    | 0.28702    | 0.28702    |   0.0 |  0.10
Output  | 0.0002369  | 0.0002369  | 0.0002369  |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.44
Other   |            | 0.1649     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01314e+06 ave 1.01314e+06 max 1.01314e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013142
Ave neighs/atom = 126.64275
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 = 332.958604767434, Press = -70.2983179363293
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22846    332.22846    45325.297    45325.297   -755.11814   -755.11814 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19757    336.19757    45304.331    45304.331    1835.3558    1835.3558 
Loop time of 301.152 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.653 hours/ns, 3.321 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    | 299.37     | 299.37     | 299.37     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28751    | 0.28751    | 0.28751    |   0.0 |  0.10
Output  | 0.00023175 | 0.00023175 | 0.00023175 |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.44
Other   |            | 0.1644     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01394e+06 ave 1.01394e+06 max 1.01394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013942
Ave neighs/atom = 126.74275
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 = 333.100580500961, Press = 2.94359116642577
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19757    336.19757    45304.331    45304.331    1835.3558    1835.3558 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67651    334.67651    45335.778    45335.778   -1649.4256   -1649.4256 
Loop time of 301.383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.718 hours/ns, 3.318 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    | 299.6      | 299.6      | 299.6      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28788    | 0.28788    | 0.28788    |   0.0 |  0.10
Output  | 0.00029342 | 0.00029342 | 0.00029342 |   0.0 |  0.00
Modify  | 1.3299     | 1.3299     | 1.3299     |   0.0 |  0.44
Other   |            | 0.165      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01500e+06 ave   1.015e+06 max   1.015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014998
Ave neighs/atom = 126.87475
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 = 333.004541730472, Press = -9.33251752933079
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67651    334.67651    45335.778    45335.778   -1649.4256   -1649.4256 
   10000   -58268.189   -58268.189    -58609.09    -58609.09    329.70642    329.70642    45313.441    45313.441    772.26494    772.26494 
Loop time of 301.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.662 hours/ns, 3.320 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    | 299.4      | 299.4      | 299.4      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28841    | 0.28841    | 0.28841    |   0.0 |  0.10
Output  | 0.00023142 | 0.00023142 | 0.00023142 |   0.0 |  0.00
Modify  | 1.3303     | 1.3303     | 1.3303     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01386e+06 ave 1.01386e+06 max 1.01386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013858
Ave neighs/atom = 126.73225
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 = 333.114243925846, Press = -11.0885140635969
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58268.189   -58268.189    -58609.09    -58609.09    329.70642    329.70642    45313.441    45313.441    772.26494    772.26494 
   11000   -58258.609   -58258.609    -58606.76    -58606.76    336.71928    336.71928    45324.825    45324.825   -107.46525   -107.46525 
Loop time of 301.276 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.688 hours/ns, 3.319 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    | 299.49     | 299.49     | 299.49     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28806    | 0.28806    | 0.28806    |   0.0 |  0.10
Output  | 0.00022878 | 0.00022878 | 0.00022878 |   0.0 |  0.00
Modify  | 1.3302     | 1.3302     | 1.3302     |   0.0 |  0.44
Other   |            | 0.1652     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01506e+06 ave 1.01506e+06 max 1.01506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015060
Ave neighs/atom = 126.88250
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 = 333.138377559501, Press = -0.372842161822338
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58258.609   -58258.609    -58606.76    -58606.76    336.71928    336.71928    45324.825    45324.825   -107.46525   -107.46525 
   12000   -58267.492   -58267.492    -58609.96    -58609.96    331.22243    331.22243    45353.583    45353.583   -3129.8122   -3129.8122 
Loop time of 301.104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.640 hours/ns, 3.321 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    | 299.32     | 299.32     | 299.32     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28819    | 0.28819    | 0.28819    |   0.0 |  0.10
Output  | 0.00028023 | 0.00028023 | 0.00028023 |   0.0 |  0.00
Modify  | 1.3306     | 1.3306     | 1.3306     |   0.0 |  0.44
Other   |            | 0.1648     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01406e+06 ave 1.01406e+06 max 1.01406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014064
Ave neighs/atom = 126.75800
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 = 333.298365019984, Press = -16.3334003767442
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58267.492   -58267.492    -58609.96    -58609.96    331.22243    331.22243    45353.583    45353.583   -3129.8122   -3129.8122 
   13000   -58258.071   -58258.071   -58606.553   -58606.553    337.03936    337.03936    45282.418    45282.418    4136.9252    4136.9252 
Loop time of 300.933 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.593 hours/ns, 3.323 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    | 299.15     | 299.15     | 299.15     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28896    | 0.28896    | 0.28896    |   0.0 |  0.10
Output  | 0.00022918 | 0.00022918 | 0.00022918 |   0.0 |  0.00
Modify  | 1.328      | 1.328      | 1.328      |   0.0 |  0.44
Other   |            | 0.1653     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01287e+06 ave 1.01287e+06 max 1.01287e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012870
Ave neighs/atom = 126.60875
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 = 333.437477455211, Press = -3.20883859568861
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.071   -58258.071   -58606.553   -58606.553    337.03936    337.03936    45282.418    45282.418    4136.9252    4136.9252 
   14000   -58260.823   -58260.823   -58608.555   -58608.555    336.31372    336.31372    45341.778    45341.778   -1798.6804   -1798.6804 
Loop time of 301.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.833 hours/ns, 3.313 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    | 300.02     | 300.02     | 300.02     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28741    | 0.28741    | 0.28741    |   0.0 |  0.10
Output  | 0.00023048 | 0.00023048 | 0.00023048 |   0.0 |  0.00
Modify  | 1.3283     | 1.3283     | 1.3283     |   0.0 |  0.44
Other   |            | 0.166      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01670e+06 ave  1.0167e+06 max  1.0167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016696
Ave neighs/atom = 127.08700
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 = 333.416916508825, Press = -0.125538258155957
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58260.823   -58260.823   -58608.555   -58608.555    336.31372    336.31372    45341.778    45341.778   -1798.6804   -1798.6804 
   15000   -58273.979   -58273.979   -58613.519   -58613.519    328.39043    328.39043    45314.981    45314.981    224.76285    224.76285 
Loop time of 301.226 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.674 hours/ns, 3.320 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    | 299.44     | 299.44     | 299.44     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28741    | 0.28741    | 0.28741    |   0.0 |  0.10
Output  | 0.0036611  | 0.0036611  | 0.0036611  |   0.0 |  0.00
Modify  | 1.3301     | 1.3301     | 1.3301     |   0.0 |  0.44
Other   |            | 0.1653     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01310e+06 ave  1.0131e+06 max  1.0131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013100
Ave neighs/atom = 126.63750
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 = 333.272334501874, Press = -7.59621274435927
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.979   -58273.979   -58613.519   -58613.519    328.39043    328.39043    45314.981    45314.981    224.76285    224.76285 
   16000   -58265.739   -58265.739   -58611.738   -58611.738    334.63717    334.63717    45310.796    45310.796    992.78906    992.78906 
Loop time of 301.331 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.703 hours/ns, 3.319 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    | 299.55     | 299.55     | 299.55     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28773    | 0.28773    | 0.28773    |   0.0 |  0.10
Output  | 0.00023235 | 0.00023235 | 0.00023235 |   0.0 |  0.00
Modify  | 1.3309     | 1.3309     | 1.3309     |   0.0 |  0.44
Other   |            | 0.1654     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01445e+06 ave 1.01445e+06 max 1.01445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014452
Ave neighs/atom = 126.80650
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 = 333.20610754284, Press = -0.497339149396754
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.739   -58265.739   -58611.738   -58611.738    334.63717    334.63717    45310.796    45310.796    992.78906    992.78906 
   17000   -58261.096   -58261.096   -58609.563   -58609.563    337.02362    337.02362    45349.292    45349.292   -2636.7533   -2636.7533 
Loop time of 301.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.665 hours/ns, 3.320 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    | 299.41     | 299.41     | 299.41     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2869     | 0.2869     | 0.2869     |   0.0 |  0.10
Output  | 0.00027275 | 0.00027275 | 0.00027275 |   0.0 |  0.00
Modify  | 1.3302     | 1.3302     | 1.3302     |   0.0 |  0.44
Other   |            | 0.1665     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01452e+06 ave 1.01452e+06 max 1.01452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014524
Ave neighs/atom = 126.81550
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 = 333.081974327789, Press = -4.36441653937808
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58261.096   -58261.096   -58609.563   -58609.563    337.02362    337.02362    45349.292    45349.292   -2636.7533   -2636.7533 
   18000   -58265.525   -58265.525   -58606.942   -58606.942    330.20585    330.20585    45278.588    45278.588    4212.6656    4212.6656 
Loop time of 300.731 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.536 hours/ns, 3.325 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    | 298.94     | 298.94     | 298.94     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29226    | 0.29226    | 0.29226    |   0.0 |  0.10
Output  | 0.00023095 | 0.00023095 | 0.00023095 |   0.0 |  0.00
Modify  | 1.3341     | 1.3341     | 1.3341     |   0.0 |  0.44
Other   |            | 0.1636     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01333e+06 ave 1.01333e+06 max 1.01333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013326
Ave neighs/atom = 126.66575
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 = 333.105472916735, Press = -8.18982429637907
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.525   -58265.525   -58606.942   -58606.942    330.20585    330.20585    45278.588    45278.588    4212.6656    4212.6656 
   19000   -58266.462   -58266.462   -58607.683   -58607.683    330.01597    330.01597     45326.14     45326.14   -446.64953   -446.64953 
Loop time of 301.243 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.678 hours/ns, 3.320 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    | 299.45     | 299.45     | 299.45     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29364    | 0.29364    | 0.29364    |   0.0 |  0.10
Output  | 0.00028636 | 0.00028636 | 0.00028636 |   0.0 |  0.00
Modify  | 1.3345     | 1.3345     | 1.3345     |   0.0 |  0.44
Other   |            | 0.1646     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01636e+06 ave 1.01636e+06 max 1.01636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016358
Ave neighs/atom = 127.04475
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 = 333.222532961943, Press = 4.93769302956486
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58266.462   -58266.462   -58607.683   -58607.683    330.01597    330.01597     45326.14     45326.14   -446.64953   -446.64953 
   20000   -58262.372   -58262.372   -58609.835   -58609.835    336.05354    336.05354    45338.552    45338.552   -1617.3309   -1617.3309 
Loop time of 300.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.519 hours/ns, 3.326 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    | 298.88     | 298.88     | 298.88     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29258    | 0.29258    | 0.29258    |   0.0 |  0.10
Output  | 0.0002325  | 0.0002325  | 0.0002325  |   0.0 |  0.00
Modify  | 1.3341     | 1.3341     | 1.3341     |   0.0 |  0.44
Other   |            | 0.1644     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01441e+06 ave 1.01441e+06 max 1.01441e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014410
Ave neighs/atom = 126.80125
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 = 333.276288251922, Press = -5.87721151263301
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58262.372   -58262.372   -58609.835   -58609.835    336.05354    336.05354    45338.552    45338.552   -1617.3309   -1617.3309 
   21000    -58270.77    -58270.77   -58610.248   -58610.248     328.3299     328.3299    45297.672    45297.672    2220.6148    2220.6148 
Loop time of 300.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.525 hours/ns, 3.326 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    | 298.9      | 298.9      | 298.9      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29211    | 0.29211    | 0.29211    |   0.0 |  0.10
Output  | 0.0002879  | 0.0002879  | 0.0002879  |   0.0 |  0.00
Modify  | 1.3368     | 1.3368     | 1.3368     |   0.0 |  0.44
Other   |            | 0.1648     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01381e+06 ave 1.01381e+06 max 1.01381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013806
Ave neighs/atom = 126.72575
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 = 333.30438413997, Press = -0.674164899882495
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58270.77    -58270.77   -58610.248   -58610.248     328.3299     328.3299    45297.672    45297.672    2220.6148    2220.6148 
   22000   -58264.329   -58264.329    -58609.27    -58609.27    333.61402    333.61402    45347.119    45347.119   -2398.6534   -2398.6534 
Loop time of 301.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.636 hours/ns, 3.321 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    | 299.3      | 299.3      | 299.3      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29307    | 0.29307    | 0.29307    |   0.0 |  0.10
Output  | 0.00023176 | 0.00023176 | 0.00023176 |   0.0 |  0.00
Modify  | 1.3357     | 1.3357     | 1.3357     |   0.0 |  0.44
Other   |            | 0.1634     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01545e+06 ave 1.01545e+06 max 1.01545e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015452
Ave neighs/atom = 126.93150
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 = 333.277102584513, Press = -1.30543414263792
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58264.329   -58264.329    -58609.27    -58609.27    333.61402    333.61402    45347.119    45347.119   -2398.6534   -2398.6534 
   23000    -58264.75    -58264.75   -58610.983   -58610.983    334.86371    334.86371    45307.828    45307.828    1240.6074    1240.6074 
Loop time of 300.771 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.547 hours/ns, 3.325 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    | 298.98     | 298.98     | 298.98     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29131    | 0.29131    | 0.29131    |   0.0 |  0.10
Output  | 0.00023157 | 0.00023157 | 0.00023157 |   0.0 |  0.00
Modify  | 1.3361     | 1.3361     | 1.3361     |   0.0 |  0.44
Other   |            | 0.165      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01268e+06 ave 1.01268e+06 max 1.01268e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012676
Ave neighs/atom = 126.58450
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 = 333.182124022113, Press = -5.73926683725039
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58264.75    -58264.75   -58610.983   -58610.983    334.86371    334.86371    45307.828    45307.828    1240.6074    1240.6074 
   24000   -58270.418   -58270.418   -58612.237   -58612.237    330.59472    330.59472    45302.101    45302.101    1621.0361    1621.0361 
Loop time of 303.463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.295 hours/ns, 3.295 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    | 301.65     | 301.65     | 301.65     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2989     | 0.2989     | 0.2989     |   0.0 |  0.10
Output  | 0.00027947 | 0.00027947 | 0.00027947 |   0.0 |  0.00
Modify  | 1.3473     | 1.3473     | 1.3473     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014830
Ave neighs/atom = 126.85375
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 = 333.13715141706, Press = 6.90231900390065
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58270.418   -58270.418   -58612.237   -58612.237    330.59472    330.59472    45302.101    45302.101    1621.0361    1621.0361 
   25000   -58264.753   -58264.753   -58607.967   -58607.967    331.94417    331.94417    45356.417    45356.417   -3228.6881   -3228.6881 
Loop time of 305.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.727 hours/ns, 3.279 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    | 303.19     | 303.19     | 303.19     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30075    | 0.30075    | 0.30075    |   0.0 |  0.10
Output  | 0.00023597 | 0.00023597 | 0.00023597 |   0.0 |  0.00
Modify  | 1.3576     | 1.3576     | 1.3576     |   0.0 |  0.45
Other   |            | 0.1648     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01518e+06 ave 1.01518e+06 max 1.01518e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015184
Ave neighs/atom = 126.89800
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 = 333.128906741056, Press = -4.78225089287292
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58264.753   -58264.753   -58607.967   -58607.967    331.94417    331.94417    45356.417    45356.417   -3228.6881   -3228.6881 
   26000   -58255.493   -58255.493   -58605.844   -58605.844    338.84648    338.84648    45306.165    45306.165    1892.9904    1892.9904 
Loop time of 312.551 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 86.820 hours/ns, 3.199 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    | 310.68     | 310.68     | 310.68     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30595    | 0.30595    | 0.30595    |   0.0 |  0.10
Output  | 0.00023697 | 0.00023697 | 0.00023697 |   0.0 |  0.00
Modify  | 1.3974     | 1.3974     | 1.3974     |   0.0 |  0.45
Other   |            | 0.1695     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01244e+06 ave 1.01244e+06 max 1.01244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012442
Ave neighs/atom = 126.55525
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 = 333.15873557991, Press = -1.28273499881037
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58255.493   -58255.493   -58605.844   -58605.844    338.84648    338.84648    45306.165    45306.165    1892.9904    1892.9904 
   27000   -58266.904   -58266.904   -58614.672   -58614.672    336.34798    336.34798      45333.6      45333.6   -1517.7471   -1517.7471 
Loop time of 304.041 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.456 hours/ns, 3.289 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    | 302.22     | 302.22     | 302.22     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30372    | 0.30372    | 0.30372    |   0.0 |  0.10
Output  | 0.00029485 | 0.00029485 | 0.00029485 |   0.0 |  0.00
Modify  | 1.3515     | 1.3515     | 1.3515     |   0.0 |  0.44
Other   |            | 0.166      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01553e+06 ave 1.01553e+06 max 1.01553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015528
Ave neighs/atom = 126.94100
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 = 333.21456692564, Press = -0.317552236155219
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58266.904   -58266.904   -58614.672   -58614.672    336.34798    336.34798      45333.6      45333.6   -1517.7471   -1517.7471 
   28000   -58266.334   -58266.334   -58608.452   -58608.452    330.88352    330.88352    45317.247    45317.247    353.41821    353.41821 
Loop time of 313.375 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 87.049 hours/ns, 3.191 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    | 311.49     | 311.49     | 311.49     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30728    | 0.30728    | 0.30728    |   0.0 |  0.10
Output  | 0.00023715 | 0.00023715 | 0.00023715 |   0.0 |  0.00
Modify  | 1.4066     | 1.4066     | 1.4066     |   0.0 |  0.45
Other   |            | 0.1697     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013776
Ave neighs/atom = 126.72200
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 = 333.266626276077, Press = -4.19136520216369
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58266.334   -58266.334   -58608.452   -58608.452    330.88352    330.88352    45317.247    45317.247    353.41821    353.41821 
   29000   -58261.799   -58261.799   -58612.063   -58612.063    338.76188    338.76188    45292.447    45292.447    2786.9716    2786.9716 
Loop time of 301.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.792 hours/ns, 3.315 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    | 299.85     | 299.85     | 299.85     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29334    | 0.29334    | 0.29334    |   0.0 |  0.10
Output  | 0.00023259 | 0.00023259 | 0.00023259 |   0.0 |  0.00
Modify  | 1.341      | 1.341      | 1.341      |   0.0 |  0.44
Other   |            | 0.1653     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01487e+06 ave 1.01487e+06 max 1.01487e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014872
Ave neighs/atom = 126.85900
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 = 333.239198306149, Press = 3.15205974037722
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58261.799   -58261.799   -58612.063   -58612.063    338.76188    338.76188    45292.447    45292.447    2786.9716    2786.9716 
   30000   -58268.618   -58268.618    -58610.56    -58610.56    330.71314    330.71314    45360.807    45360.807   -3913.9234   -3913.9234 
Loop time of 301.313 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.698 hours/ns, 3.319 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    | 299.52     | 299.52     | 299.52     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29247    | 0.29247    | 0.29247    |   0.0 |  0.10
Output  | 0.00028631 | 0.00028631 | 0.00028631 |   0.0 |  0.00
Modify  | 1.3369     | 1.3369     | 1.3369     |   0.0 |  0.44
Other   |            | 0.1657     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01580e+06 ave  1.0158e+06 max  1.0158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015798
Ave neighs/atom = 126.97475
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 = 333.175099562018, Press = -2.19691835350434
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58268.618   -58268.618    -58610.56    -58610.56    330.71314    330.71314    45360.807    45360.807   -3913.9234   -3913.9234 
   31000   -58267.832   -58267.832    -58610.09    -58610.09    331.01944    331.01944    45303.384    45303.384    1698.2468    1698.2468 
Loop time of 300.423 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.288 ns/day, 83.451 hours/ns, 3.329 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    | 298.63     | 298.63     | 298.63     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28973    | 0.28973    | 0.28973    |   0.0 |  0.10
Output  | 0.00023195 | 0.00023195 | 0.00023195 |   0.0 |  0.00
Modify  | 1.3365     | 1.3365     | 1.3365     |   0.0 |  0.44
Other   |            | 0.164      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01224e+06 ave 1.01224e+06 max 1.01224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012240
Ave neighs/atom = 126.53000
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 = 333.146274863671, Press = -1.91450883954019
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58267.832   -58267.832    -58610.09    -58610.09    331.01944    331.01944    45303.384    45303.384    1698.2468    1698.2468 
   32000   -58261.028   -58261.028   -58608.242   -58608.242    335.81212    335.81212    45327.756    45327.756   -509.12956   -509.12956 
Loop time of 302.677 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.077 hours/ns, 3.304 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    | 300.87     | 300.87     | 300.87     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29431    | 0.29431    | 0.29431    |   0.0 |  0.10
Output  | 0.00023861 | 0.00023861 | 0.00023861 |   0.0 |  0.00
Modify  | 1.3499     | 1.3499     | 1.3499     |   0.0 |  0.45
Other   |            | 0.1656     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01561e+06 ave 1.01561e+06 max 1.01561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015610
Ave neighs/atom = 126.95125
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 = 333.133329908629, Press = 0.288658721467686
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58261.028   -58261.028   -58608.242   -58608.242    335.81212    335.81212    45327.756    45327.756   -509.12956   -509.12956 
   33000   -58261.182   -58261.182   -58608.626   -58608.626    336.03493    336.03493    45330.233    45330.233   -699.83699   -699.83699 
Loop time of 305.934 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 84.982 hours/ns, 3.269 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    | 304.1      | 304.1      | 304.1      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30543    | 0.30543    | 0.30543    |   0.0 |  0.10
Output  | 0.00023597 | 0.00023597 | 0.00023597 |   0.0 |  0.00
Modify  | 1.3613     | 1.3613     | 1.3613     |   0.0 |  0.44
Other   |            | 0.1669     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01426e+06 ave 1.01426e+06 max 1.01426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014256
Ave neighs/atom = 126.78200
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 = 333.14632319072, Press = -2.95859429509991
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58261.182   -58261.182   -58608.626   -58608.626    336.03493    336.03493    45330.233    45330.233   -699.83699   -699.83699 
   34000   -58266.773   -58266.773   -58611.664   -58611.664    333.56574    333.56574    45294.318    45294.318    2512.9596    2512.9596 
Loop time of 306.698 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 85.194 hours/ns, 3.261 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    | 304.85     | 304.85     | 304.85     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30474    | 0.30474    | 0.30474    |   0.0 |  0.10
Output  | 0.00029199 | 0.00029199 | 0.00029199 |   0.0 |  0.00
Modify  | 1.3726     | 1.3726     | 1.3726     |   0.0 |  0.45
Other   |            | 0.1665     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01425e+06 ave 1.01425e+06 max 1.01425e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014250
Ave neighs/atom = 126.78125
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 = 333.200400444072, Press = 0.641513460335018
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58266.773   -58266.773   -58611.664   -58611.664    333.56574    333.56574    45294.318    45294.318    2512.9596    2512.9596 
   35000   -58258.109   -58258.109    -58603.84    -58603.84    334.37828    334.37828    45374.993    45374.993   -4611.7492   -4611.7492 
Loop time of 312.634 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 86.843 hours/ns, 3.199 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    | 310.76     | 310.76     | 310.76     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30685    | 0.30685    | 0.30685    |   0.0 |  0.10
Output  | 0.00031639 | 0.00031639 | 0.00031639 |   0.0 |  0.00
Modify  | 1.3955     | 1.3955     | 1.3955     |   0.0 |  0.45
Other   |            | 0.1684     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01557e+06 ave 1.01557e+06 max 1.01557e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015574
Ave neighs/atom = 126.94675
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 = 333.233602779251, Press = -1.06061363102149
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58258.109   -58258.109    -58603.84    -58603.84    334.37828    334.37828    45374.993    45374.993   -4611.7492   -4611.7492 
   36000   -58262.544   -58262.544    -58608.64    -58608.64    334.73116    334.73116    45299.523    45299.523    2294.6068    2294.6068 
Loop time of 338.863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 94.129 hours/ns, 2.951 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    | 336.81     | 336.81     | 336.81     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32464    | 0.32464    | 0.32464    |   0.0 |  0.10
Output  | 0.00022585 | 0.00022585 | 0.00022585 |   0.0 |  0.00
Modify  | 1.549      | 1.549      | 1.549      |   0.0 |  0.46
Other   |            | 0.1831     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01205e+06 ave 1.01205e+06 max 1.01205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012050
Ave neighs/atom = 126.50625
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 = 333.21373904694, Press = -2.8666075109927
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58262.544   -58262.544    -58608.64    -58608.64    334.73116    334.73116    45299.523    45299.523    2294.6068    2294.6068 
   37000   -58272.247   -58272.247   -58610.834   -58610.834    327.46906    327.46906     45319.01     45319.01    17.215095    17.215095 
Loop time of 306.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 85.155 hours/ns, 3.262 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 304.72     | 304.72     | 304.72     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30622    | 0.30622    | 0.30622    |   0.0 |  0.10
Output  | 0.00031436 | 0.00031436 | 0.00031436 |   0.0 |  0.00
Modify  | 1.3646     | 1.3646     | 1.3646     |   0.0 |  0.45
Other   |            | 0.1684     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01574e+06 ave 1.01574e+06 max 1.01574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015742
Ave neighs/atom = 126.96775
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
45321.6156698347

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0