# 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 3.620386697351933*${_u_distance}
variable latticeconst_converted equal 3.620386697351933*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62038669735193
Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47453.1319343421    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47453.1319343421*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47453.1319343421 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_390178379548_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47453.132    47453.132    3876.2527    3876.2527 
    1000   -13802.779   -13802.779   -13981.589   -13981.589    345.92139    345.92139    48215.763    48215.763   -369.01557   -369.01557 
Loop time of 79.1063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.092 ns/day, 21.974 hours/ns, 12.641 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.7       | 78.7       | 78.7       |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051347   | 0.051347   | 0.051347   |   0.0 |  0.06
Output  | 0.00038406 | 0.00038406 | 0.00038406 |   0.0 |  0.00
Modify  | 0.3048     | 0.3048     | 0.3048     |   0.0 |  0.39
Other   |            | 0.04999    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13802.779   -13802.779   -13981.589   -13981.589    345.92139    345.92139    48215.763    48215.763   -369.01557   -369.01557 
    2000   -13816.772   -13816.772   -13991.093   -13991.093    337.23749    337.23749    48223.335    48223.335   -1272.6478   -1272.6478 
Loop time of 80.4737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.074 ns/day, 22.354 hours/ns, 12.426 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.081     | 80.081     | 80.081     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049398   | 0.049398   | 0.049398   |   0.0 |  0.06
Output  | 0.00014368 | 0.00014368 | 0.00014368 |   0.0 |  0.00
Modify  | 0.29461    | 0.29461    | 0.29461    |   0.0 |  0.37
Other   |            | 0.04863    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310138.0 ave      310138 max      310138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310138
Ave neighs/atom = 77.534500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13816.772   -13816.772   -13991.093   -13991.093    337.23749    337.23749    48223.335    48223.335   -1272.6478   -1272.6478 
    3000   -13809.729   -13809.729   -13985.164   -13985.164    339.39047    339.39047    48193.882    48193.882    218.58526    218.58526 
Loop time of 80.5664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.174     | 80.174     | 80.174     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049439   | 0.049439   | 0.049439   |   0.0 |  0.06
Output  | 0.00014408 | 0.00014408 | 0.00014408 |   0.0 |  0.00
Modify  | 0.29457    | 0.29457    | 0.29457    |   0.0 |  0.37
Other   |            | 0.04808    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310470.0 ave      310470 max      310470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310470
Ave neighs/atom = 77.617500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13809.729   -13809.729   -13985.164   -13985.164    339.39047    339.39047    48193.882    48193.882    218.58526    218.58526 
    4000   -13814.927   -13814.927   -13987.724   -13987.724    334.28798    334.28798    48175.532    48175.532    465.49831    465.49831 
Loop time of 80.9059 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.474 hours/ns, 12.360 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.511     | 80.511     | 80.511     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049338   | 0.049338   | 0.049338   |   0.0 |  0.06
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.29616    | 0.29616    | 0.29616    |   0.0 |  0.37
Other   |            | 0.04947    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310350.0 ave      310350 max      310350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310350
Ave neighs/atom = 77.587500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13814.927   -13814.927   -13987.724   -13987.724    334.28798    334.28798    48175.532    48175.532    465.49831    465.49831 
    5000   -13812.847   -13812.847   -13989.721   -13989.721    342.17388    342.17388    48218.834    48218.834   -981.21152   -981.21152 
Loop time of 80.2502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.077 ns/day, 22.292 hours/ns, 12.461 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.86      | 79.86      | 79.86      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04895    | 0.04895    | 0.04895    |   0.0 |  0.06
Output  | 9.7279e-05 | 9.7279e-05 | 9.7279e-05 |   0.0 |  0.00
Modify  | 0.29356    | 0.29356    | 0.29356    |   0.0 |  0.37
Other   |            | 0.04793    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310428.0 ave      310428 max      310428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310428
Ave neighs/atom = 77.607000
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 = 336.898193007873, Press = 213.218983009432
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13812.847   -13812.847   -13989.721   -13989.721    342.17388    342.17388    48218.834    48218.834   -981.21152   -981.21152 
    6000   -13811.114   -13811.114   -13984.959   -13984.959    336.31496    336.31496    48239.394    48239.394   -1006.4319   -1006.4319 
Loop time of 80.3263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.313 hours/ns, 12.449 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.927     | 79.927     | 79.927     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049254   | 0.049254   | 0.049254   |   0.0 |  0.06
Output  | 0.00010731 | 0.00010731 | 0.00010731 |   0.0 |  0.00
Modify  | 0.30259    | 0.30259    | 0.30259    |   0.0 |  0.38
Other   |            | 0.04764    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310284.0 ave      310284 max      310284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310284
Ave neighs/atom = 77.571000
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 = 332.521320307297, Press = 4.96083619239322
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13811.114   -13811.114   -13984.959   -13984.959    336.31496    336.31496    48239.394    48239.394   -1006.4319   -1006.4319 
    7000   -13817.264   -13817.264   -13985.396   -13985.396    325.26202    325.26202    48162.954    48162.954    888.04472    888.04472 
Loop time of 80.0202 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.080 ns/day, 22.228 hours/ns, 12.497 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    | 79.625     | 79.625     | 79.625     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048352   | 0.048352   | 0.048352   |   0.0 |  0.06
Output  | 0.0001092  | 0.0001092  | 0.0001092  |   0.0 |  0.00
Modify  | 0.29983    | 0.29983    | 0.29983    |   0.0 |  0.37
Other   |            | 0.04699    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310344.0 ave      310344 max      310344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310344
Ave neighs/atom = 77.586000
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 = 333.086536997471, Press = -18.1370599305946
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13817.264   -13817.264   -13985.396   -13985.396    325.26202    325.26202    48162.954    48162.954    888.04472    888.04472 
    8000   -13810.952   -13810.952   -13985.288   -13985.288    337.26464    337.26464    48109.988    48109.988    2628.9447    2628.9447 
Loop time of 79.6056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 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    | 79.22      | 79.22      | 79.22      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047031   | 0.047031   | 0.047031   |   0.0 |  0.06
Output  | 9.6858e-05 | 9.6858e-05 | 9.6858e-05 |   0.0 |  0.00
Modify  | 0.29428    | 0.29428    | 0.29428    |   0.0 |  0.37
Other   |            | 0.04386    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310470.0 ave      310470 max      310470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310470
Ave neighs/atom = 77.617500
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 = 333.268598115399, Press = 13.5256592876572
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13810.952   -13810.952   -13985.288   -13985.288    337.26464    337.26464    48109.988    48109.988    2628.9447    2628.9447 
    9000   -13809.764   -13809.764   -13981.483   -13981.483    332.20314    332.20314    48207.253    48207.253   -13.389149   -13.389149 
Loop time of 79.5079 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.086 hours/ns, 12.577 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    | 79.124     | 79.124     | 79.124     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047172   | 0.047172   | 0.047172   |   0.0 |  0.06
Output  | 9.8387e-05 | 9.8387e-05 | 9.8387e-05 |   0.0 |  0.00
Modify  | 0.29334    | 0.29334    | 0.29334    |   0.0 |  0.37
Other   |            | 0.04335    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310462.0 ave      310462 max      310462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310462
Ave neighs/atom = 77.615500
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 = 333.464073294053, Press = 16.634011539462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13809.764   -13809.764   -13981.483   -13981.483    332.20314    332.20314    48207.253    48207.253   -13.389149   -13.389149 
   10000   -13816.055   -13816.055   -13987.537   -13987.537    331.74494    331.74494    48236.625    48236.625   -1325.0581   -1325.0581 
Loop time of 79.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.072 hours/ns, 12.585 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    | 79.073     | 79.073     | 79.073     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047238   | 0.047238   | 0.047238   |   0.0 |  0.06
Output  | 9.8703e-05 | 9.8703e-05 | 9.8703e-05 |   0.0 |  0.00
Modify  | 0.29397    | 0.29397    | 0.29397    |   0.0 |  0.37
Other   |            | 0.04348    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310116.0 ave      310116 max      310116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310116
Ave neighs/atom = 77.529000
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 = 333.699887767872, Press = 5.04590350339446
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13816.055   -13816.055   -13987.537   -13987.537    331.74494    331.74494    48236.625    48236.625   -1325.0581   -1325.0581 
   11000   -13815.113   -13815.113   -13985.542   -13985.542    329.70627    329.70627     48214.35     48214.35   -585.37945   -585.37945 
Loop time of 79.5814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.106 hours/ns, 12.566 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    | 79.195     | 79.195     | 79.195     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047286   | 0.047286   | 0.047286   |   0.0 |  0.06
Output  | 0.0001016  | 0.0001016  | 0.0001016  |   0.0 |  0.00
Modify  | 0.29456    | 0.29456    | 0.29456    |   0.0 |  0.37
Other   |            | 0.04428    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310434.0 ave      310434 max      310434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310434
Ave neighs/atom = 77.608500
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 = 333.64442707639, Press = -2.19944382096125
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13815.113   -13815.113   -13985.542   -13985.542    329.70627    329.70627     48214.35     48214.35   -585.37945   -585.37945 
   12000   -13813.771   -13813.771   -13988.341   -13988.341    337.71742    337.71742    48177.862    48177.862    349.54209    349.54209 
Loop time of 79.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.103 hours/ns, 12.567 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    | 79.185     | 79.185     | 79.185     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047276   | 0.047276   | 0.047276   |   0.0 |  0.06
Output  | 9.8293e-05 | 9.8293e-05 | 9.8293e-05 |   0.0 |  0.00
Modify  | 0.29508    | 0.29508    | 0.29508    |   0.0 |  0.37
Other   |            | 0.04392    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310330.0 ave      310330 max      310330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310330
Ave neighs/atom = 77.582500
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 = 333.163652287276, Press = -0.749028670947212
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13813.771   -13813.771   -13988.341   -13988.341    337.71742    337.71742    48177.862    48177.862    349.54209    349.54209 
   13000   -13813.693   -13813.693   -13985.325   -13985.325    332.03339    332.03339    48166.885    48166.885     802.5087     802.5087 
Loop time of 79.6187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.116 hours/ns, 12.560 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    | 79.233     | 79.233     | 79.233     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047202   | 0.047202   | 0.047202   |   0.0 |  0.06
Output  | 9.7142e-05 | 9.7142e-05 | 9.7142e-05 |   0.0 |  0.00
Modify  | 0.29444    | 0.29444    | 0.29444    |   0.0 |  0.37
Other   |            | 0.04376    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310472.0 ave      310472 max      310472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310472
Ave neighs/atom = 77.618000
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 = 333.291240544803, Press = 3.60018441429225
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13813.693   -13813.693   -13985.325   -13985.325    332.03339    332.03339    48166.885    48166.885     802.5087     802.5087 
   14000   -13815.544   -13815.544   -13985.739   -13985.739    329.25417    329.25417     48199.04     48199.04    -144.5086    -144.5086 
Loop time of 79.4783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.077 hours/ns, 12.582 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    | 79.093     | 79.093     | 79.093     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046891   | 0.046891   | 0.046891   |   0.0 |  0.06
Output  | 9.9141e-05 | 9.9141e-05 | 9.9141e-05 |   0.0 |  0.00
Modify  | 0.29396    | 0.29396    | 0.29396    |   0.0 |  0.37
Other   |            | 0.04395    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310330.0 ave      310330 max      310330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310330
Ave neighs/atom = 77.582500
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 = 333.182738108745, Press = 3.7550962922045
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13815.544   -13815.544   -13985.739   -13985.739    329.25417    329.25417     48199.04     48199.04    -144.5086    -144.5086 
   15000   -13805.917   -13805.917   -13979.077   -13979.077    334.98867    334.98867      48262.1      48262.1   -1271.1879   -1271.1879 
Loop time of 79.8161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.082 ns/day, 22.171 hours/ns, 12.529 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    | 79.421     | 79.421     | 79.421     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048622   | 0.048622   | 0.048622   |   0.0 |  0.06
Output  | 9.8122e-05 | 9.8122e-05 | 9.8122e-05 |   0.0 |  0.00
Modify  | 0.29941    | 0.29941    | 0.29941    |   0.0 |  0.38
Other   |            | 0.04708    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310324.0 ave      310324 max      310324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310324
Ave neighs/atom = 77.581000
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 = 333.325961879675, Press = -0.719256785938633
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13805.917   -13805.917   -13979.077   -13979.077    334.98867    334.98867      48262.1      48262.1   -1271.1879   -1271.1879 
   16000   -13813.369   -13813.369   -13984.881   -13984.881    331.80197    331.80197    48203.216    48203.216   -101.71802   -101.71802 
Loop time of 79.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 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    | 79.022     | 79.022     | 79.022     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046854   | 0.046854   | 0.046854   |   0.0 |  0.06
Output  | 9.7955e-05 | 9.7955e-05 | 9.7955e-05 |   0.0 |  0.00
Modify  | 0.29336    | 0.29336    | 0.29336    |   0.0 |  0.37
Other   |            | 0.04355    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309946.0 ave      309946 max      309946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309946
Ave neighs/atom = 77.486500
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 = 333.377417261747, Press = -4.08470928837378
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13813.369   -13813.369   -13984.881   -13984.881    331.80197    331.80197    48203.216    48203.216   -101.71802   -101.71802 
   17000   -13806.602   -13806.602   -13982.313   -13982.313    339.92497    339.92497    48136.112    48136.112    2176.8458    2176.8458 
Loop time of 79.5198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.089 hours/ns, 12.575 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    | 79.134     | 79.134     | 79.134     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047249   | 0.047249   | 0.047249   |   0.0 |  0.06
Output  | 0.00010066 | 0.00010066 | 0.00010066 |   0.0 |  0.00
Modify  | 0.29433    | 0.29433    | 0.29433    |   0.0 |  0.37
Other   |            | 0.04368    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310450.0 ave      310450 max      310450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310450
Ave neighs/atom = 77.612500
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 = 333.546479889837, Press = -1.6811117474139
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13806.602   -13806.602   -13982.313   -13982.313    339.92497    339.92497    48136.112    48136.112    2176.8458    2176.8458 
   18000   -13814.601   -13814.601   -13986.959   -13986.959    333.43706    333.43706    48166.803    48166.803    719.84553    719.84553 
Loop time of 79.4839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.079 hours/ns, 12.581 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    | 79.097     | 79.097     | 79.097     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047178   | 0.047178   | 0.047178   |   0.0 |  0.06
Output  | 9.8282e-05 | 9.8282e-05 | 9.8282e-05 |   0.0 |  0.00
Modify  | 0.29532    | 0.29532    | 0.29532    |   0.0 |  0.37
Other   |            | 0.04416    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310370.0 ave      310370 max      310370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310370
Ave neighs/atom = 77.592500
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 = 333.633260835924, Press = 3.3176140400659
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13814.601   -13814.601   -13986.959   -13986.959    333.43706    333.43706    48166.803    48166.803    719.84553    719.84553 
   19000   -13814.079   -13814.079   -13982.521   -13982.521    325.86364    325.86364     48193.03     48193.03    407.62094    407.62094 
Loop time of 79.4926 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.081 hours/ns, 12.580 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    | 79.108     | 79.108     | 79.108     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047036   | 0.047036   | 0.047036   |   0.0 |  0.06
Output  | 0.00010463 | 0.00010463 | 0.00010463 |   0.0 |  0.00
Modify  | 0.29377    | 0.29377    | 0.29377    |   0.0 |  0.37
Other   |            | 0.04375    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310392.0 ave      310392 max      310392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310392
Ave neighs/atom = 77.598000
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 = 333.648002531805, Press = 2.97766334168583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13814.079   -13814.079   -13982.521   -13982.521    325.86364    325.86364     48193.03     48193.03    407.62094    407.62094 
   20000   -13811.324   -13811.324   -13985.507   -13985.507    336.96882    336.96882    48241.559    48241.559   -1170.7516   -1170.7516 
Loop time of 79.6444 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 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    | 79.259     | 79.259     | 79.259     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047197   | 0.047197   | 0.047197   |   0.0 |  0.06
Output  | 9.9951e-05 | 9.9951e-05 | 9.9951e-05 |   0.0 |  0.00
Modify  | 0.29428    | 0.29428    | 0.29428    |   0.0 |  0.37
Other   |            | 0.04374    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310292.0 ave      310292 max      310292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310292
Ave neighs/atom = 77.573000
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 = 333.672076378084, Press = 0.429152038833704
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13811.324   -13811.324   -13985.507   -13985.507    336.96882    336.96882    48241.559    48241.559   -1170.7516   -1170.7516 
   21000   -13811.197   -13811.197   -13983.844   -13983.844     333.9974     333.9974    48216.282    48216.282    -407.3005    -407.3005 
Loop time of 79.5289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.091 hours/ns, 12.574 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    | 79.146     | 79.146     | 79.146     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047099   | 0.047099   | 0.047099   |   0.0 |  0.06
Output  | 9.8815e-05 | 9.8815e-05 | 9.8815e-05 |   0.0 |  0.00
Modify  | 0.2923     | 0.2923     | 0.2923     |   0.0 |  0.37
Other   |            | 0.04312    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310312.0 ave      310312 max      310312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310312
Ave neighs/atom = 77.578000
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 = 333.769248063681, Press = -1.42589536396574
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13811.197   -13811.197   -13983.844   -13983.844     333.9974     333.9974    48216.282    48216.282    -407.3005    -407.3005 
   22000   -13811.661   -13811.661   -13982.396   -13982.396    330.29947    330.29947    48156.271    48156.271    1407.0773    1407.0773 
Loop time of 79.4447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.068 hours/ns, 12.587 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    | 79.061     | 79.061     | 79.061     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046848   | 0.046848   | 0.046848   |   0.0 |  0.06
Output  | 9.9796e-05 | 9.9796e-05 | 9.9796e-05 |   0.0 |  0.00
Modify  | 0.2929     | 0.2929     | 0.2929     |   0.0 |  0.37
Other   |            | 0.04353    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310258.0 ave      310258 max      310258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310258
Ave neighs/atom = 77.564500
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 = 333.632173260545, Press = -1.90505682493068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13811.661   -13811.661   -13982.396   -13982.396    330.29947    330.29947    48156.271    48156.271    1407.0773    1407.0773 
   23000   -13816.378   -13816.378   -13989.389   -13989.389    334.70176    334.70176    48095.969    48095.969    2570.7628    2570.7628 
Loop time of 79.5367 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.094 hours/ns, 12.573 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    | 79.151     | 79.151     | 79.151     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047062   | 0.047062   | 0.047062   |   0.0 |  0.06
Output  | 0.00010027 | 0.00010027 | 0.00010027 |   0.0 |  0.00
Modify  | 0.29417    | 0.29417    | 0.29417    |   0.0 |  0.37
Other   |            | 0.04386    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310272.0 ave      310272 max      310272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310272
Ave neighs/atom = 77.568000
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 = 333.559327176215, Press = 3.3650855721944
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13816.378   -13816.378   -13989.389   -13989.389    334.70176    334.70176    48095.969    48095.969    2570.7628    2570.7628 
   24000   -13814.572   -13814.572   -13987.259   -13987.259    334.07439    334.07439    48211.992    48211.992    -548.4965    -548.4965 
Loop time of 79.3302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 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    | 78.946     | 78.946     | 78.946     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047071   | 0.047071   | 0.047071   |   0.0 |  0.06
Output  | 9.9498e-05 | 9.9498e-05 | 9.9498e-05 |   0.0 |  0.00
Modify  | 0.2931     | 0.2931     | 0.2931     |   0.0 |  0.37
Other   |            | 0.04364    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310658.0 ave      310658 max      310658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310658
Ave neighs/atom = 77.664500
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 = 333.41064056042, Press = 6.24254710361182
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13814.572   -13814.572   -13987.259   -13987.259    334.07439    334.07439    48211.992    48211.992    -548.4965    -548.4965 
   25000   -13815.316   -13815.316   -13985.489   -13985.489     329.2111     329.2111     48231.97     48231.97   -995.28635   -995.28635 
Loop time of 79.4419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.067 hours/ns, 12.588 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    | 79.059     | 79.059     | 79.059     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046873   | 0.046873   | 0.046873   |   0.0 |  0.06
Output  | 9.8653e-05 | 9.8653e-05 | 9.8653e-05 |   0.0 |  0.00
Modify  | 0.29217    | 0.29217    | 0.29217    |   0.0 |  0.37
Other   |            | 0.04338    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310436.0 ave      310436 max      310436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310436
Ave neighs/atom = 77.609000
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 = 333.39186535963, Press = 0.661537804191081
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13815.316   -13815.316   -13985.489   -13985.489     329.2111     329.2111     48231.97     48231.97   -995.28635   -995.28635 
   26000   -13808.044   -13808.044   -13983.476   -13983.476    339.38545    339.38545    48216.607    48216.607   -169.24868   -169.24868 
Loop time of 79.4197 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 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    | 79.037     | 79.037     | 79.037     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046753   | 0.046753   | 0.046753   |   0.0 |  0.06
Output  | 0.00010042 | 0.00010042 | 0.00010042 |   0.0 |  0.00
Modify  | 0.29252    | 0.29252    | 0.29252    |   0.0 |  0.37
Other   |            | 0.04336    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310448.0 ave      310448 max      310448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310448
Ave neighs/atom = 77.612000
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 = 333.334770544277, Press = -0.250853563610498
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13808.044   -13808.044   -13983.476   -13983.476    339.38545    339.38545    48216.607    48216.607   -169.24868   -169.24868 
   27000   -13813.017   -13813.017   -13985.212   -13985.212    333.12368    333.12368    48183.224    48183.224    517.94847    517.94847 
Loop time of 79.4243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 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    | 79.041     | 79.041     | 79.041     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046833   | 0.046833   | 0.046833   |   0.0 |  0.06
Output  | 9.6067e-05 | 9.6067e-05 | 9.6067e-05 |   0.0 |  0.00
Modify  | 0.293      | 0.293      | 0.293      |   0.0 |  0.37
Other   |            | 0.04345    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310382.0 ave      310382 max      310382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310382
Ave neighs/atom = 77.595500
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 = 333.3320828363, Press = 0.435202477700931
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13813.017   -13813.017   -13985.212   -13985.212    333.12368    333.12368    48183.224    48183.224    517.94847    517.94847 
   28000   -13811.577   -13811.577   -13983.582   -13983.582     332.7565     332.7565    48161.268    48161.268    1320.0876    1320.0876 
Loop time of 79.4803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.078 hours/ns, 12.582 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    | 79.097     | 79.097     | 79.097     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04735    | 0.04735    | 0.04735    |   0.0 |  0.06
Output  | 9.9455e-05 | 9.9455e-05 | 9.9455e-05 |   0.0 |  0.00
Modify  | 0.29229    | 0.29229    | 0.29229    |   0.0 |  0.37
Other   |            | 0.04349    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310490.0 ave      310490 max      310490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310490
Ave neighs/atom = 77.622500
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 = 333.330227622607, Press = 2.3806276874504
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13811.577   -13811.577   -13983.582   -13983.582     332.7565     332.7565    48161.268    48161.268    1320.0876    1320.0876 
   29000   -13815.894   -13815.894   -13985.811   -13985.811    328.71679    328.71679     48244.36     48244.36   -1434.9923   -1434.9923 
Loop time of 79.4753 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.076 hours/ns, 12.583 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    | 79.09      | 79.09      | 79.09      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047067   | 0.047067   | 0.047067   |   0.0 |  0.06
Output  | 9.795e-05  | 9.795e-05  | 9.795e-05  |   0.0 |  0.00
Modify  | 0.29381    | 0.29381    | 0.29381    |   0.0 |  0.37
Other   |            | 0.04382    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310428.0 ave      310428 max      310428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310428
Ave neighs/atom = 77.607000
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 = 333.337599003644, Press = 3.47983503329493
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13815.894   -13815.894   -13985.811   -13985.811    328.71679    328.71679     48244.36     48244.36   -1434.9923   -1434.9923 
   30000   -13811.979   -13811.979   -13984.809   -13984.809     334.3519     334.3519    48268.851    48268.851    -1888.352    -1888.352 
Loop time of 79.5355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.093 hours/ns, 12.573 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    | 79.149     | 79.149     | 79.149     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047312   | 0.047312   | 0.047312   |   0.0 |  0.06
Output  | 0.0001231  | 0.0001231  | 0.0001231  |   0.0 |  0.00
Modify  | 0.2948     | 0.2948     | 0.2948     |   0.0 |  0.37
Other   |            | 0.04411    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310254.0 ave      310254 max      310254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310254
Ave neighs/atom = 77.563500
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 = 333.399875622282, Press = -0.297667896999174
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13811.979   -13811.979   -13984.809   -13984.809     334.3519     334.3519    48268.851    48268.851    -1888.352    -1888.352 
   31000   -13810.829   -13810.829   -13981.977   -13981.977    331.09821    331.09821    48195.348    48195.348    284.13274    284.13274 
Loop time of 79.5132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.087 hours/ns, 12.577 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    | 79.13      | 79.13      | 79.13      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046815   | 0.046815   | 0.046815   |   0.0 |  0.06
Output  | 9.9608e-05 | 9.9608e-05 | 9.9608e-05 |   0.0 |  0.00
Modify  | 0.29315    | 0.29315    | 0.29315    |   0.0 |  0.37
Other   |            | 0.04338    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310236.0 ave      310236 max      310236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310236
Ave neighs/atom = 77.559000
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 = 333.420935824821, Press = -1.06124604922491
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13810.829   -13810.829   -13981.977   -13981.977    331.09821    331.09821    48195.348    48195.348    284.13274    284.13274 
   32000   -13818.171   -13818.171   -13988.514   -13988.514    329.53991    329.53991    48137.127    48137.127    1442.9046    1442.9046 
Loop time of 79.4278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.063 hours/ns, 12.590 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    | 79.045     | 79.045     | 79.045     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046875   | 0.046875   | 0.046875   |   0.0 |  0.06
Output  | 9.9533e-05 | 9.9533e-05 | 9.9533e-05 |   0.0 |  0.00
Modify  | 0.2927     | 0.2927     | 0.2927     |   0.0 |  0.37
Other   |            | 0.04315    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310154.0 ave      310154 max      310154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310154
Ave neighs/atom = 77.538500
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 = 333.436514710887, Press = 0.779491629913461
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13818.171   -13818.171   -13988.514   -13988.514    329.53991    329.53991    48137.127    48137.127    1442.9046    1442.9046 
   33000   -13812.247   -13812.247    -13985.91    -13985.91    335.96249    335.96249    48190.643    48190.643    220.72367    220.72367 
Loop time of 79.5956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.110 hours/ns, 12.564 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    | 79.211     | 79.211     | 79.211     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047072   | 0.047072   | 0.047072   |   0.0 |  0.06
Output  | 0.00010198 | 0.00010198 | 0.00010198 |   0.0 |  0.00
Modify  | 0.29345    | 0.29345    | 0.29345    |   0.0 |  0.37
Other   |            | 0.04398    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310606.0 ave      310606 max      310606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310606
Ave neighs/atom = 77.651500
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 = 333.405143419863, Press = 2.55285593793108
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13812.247   -13812.247    -13985.91    -13985.91    335.96249    335.96249    48190.643    48190.643    220.72367    220.72367 
   34000   -13816.411   -13816.411   -13987.681   -13987.681     331.3333     331.3333    48251.205    48251.205   -1771.3675   -1771.3675 
Loop time of 79.2719 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.020 hours/ns, 12.615 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    | 78.887     | 78.887     | 78.887     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047443   | 0.047443   | 0.047443   |   0.0 |  0.06
Output  | 0.00010089 | 0.00010089 | 0.00010089 |   0.0 |  0.00
Modify  | 0.29396    | 0.29396    | 0.29396    |   0.0 |  0.37
Other   |            | 0.0438     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310438.0 ave      310438 max      310438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310438
Ave neighs/atom = 77.609500
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 = 333.345446161694, Press = 1.0882343672234
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13816.411   -13816.411   -13987.681   -13987.681     331.3333     331.3333    48251.205    48251.205   -1771.3675   -1771.3675 
   35000   -13814.589   -13814.589   -13984.466   -13984.466    328.63714    328.63714    48220.763    48220.763   -646.34909   -646.34909 
Loop time of 79.4376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.066 hours/ns, 12.588 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    | 79.053     | 79.053     | 79.053     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047042   | 0.047042   | 0.047042   |   0.0 |  0.06
Output  | 9.9312e-05 | 9.9312e-05 | 9.9312e-05 |   0.0 |  0.00
Modify  | 0.29344    | 0.29344    | 0.29344    |   0.0 |  0.37
Other   |            | 0.04364    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310290.0 ave      310290 max      310290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310290
Ave neighs/atom = 77.572500
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 = 333.314006535776, Press = -1.59698247258349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13814.589   -13814.589   -13984.466   -13984.466    328.63714    328.63714    48220.763    48220.763   -646.34909   -646.34909 
   36000    -13807.73    -13807.73   -13983.318   -13983.318    339.68703    339.68703    48125.255    48125.255    2478.7837    2478.7837 
Loop time of 79.375 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.049 hours/ns, 12.598 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    | 78.992     | 78.992     | 78.992     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046883   | 0.046883   | 0.046883   |   0.0 |  0.06
Output  | 9.4889e-05 | 9.4889e-05 | 9.4889e-05 |   0.0 |  0.00
Modify  | 0.29251    | 0.29251    | 0.29251    |   0.0 |  0.37
Other   |            | 0.04332    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310370.0 ave      310370 max      310370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310370
Ave neighs/atom = 77.592500
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 = 333.284466448199, Press = -0.477826450622554
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -13807.73    -13807.73   -13983.318   -13983.318    339.68703    339.68703    48125.255    48125.255    2478.7837    2478.7837 
   37000   -13816.004   -13816.004    -13987.18    -13987.18    331.15117    331.15117    48156.428    48156.428    993.22861    993.22861 
Loop time of 79.6252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 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    | 79.24      | 79.24      | 79.24      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047263   | 0.047263   | 0.047263   |   0.0 |  0.06
Output  | 0.00012111 | 0.00012111 | 0.00012111 |   0.0 |  0.00
Modify  | 0.29414    | 0.29414    | 0.29414    |   0.0 |  0.37
Other   |            | 0.04382    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310542.0 ave      310542 max      310542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310542
Ave neighs/atom = 77.635500
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 = 333.312136446949, Press = 1.84223769822816
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13816.004   -13816.004    -13987.18    -13987.18    331.15117    331.15117    48156.428    48156.428    993.22861    993.22861 
   38000   -13812.541   -13812.541   -13981.637   -13981.637    327.12736    327.12736    48218.181    48218.181   -224.32246   -224.32246 
Loop time of 79.5312 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.092 hours/ns, 12.574 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    | 79.144     | 79.144     | 79.144     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047368   | 0.047368   | 0.047368   |   0.0 |  0.06
Output  | 0.00022177 | 0.00022177 | 0.00022177 |   0.0 |  0.00
Modify  | 0.29426    | 0.29426    | 0.29426    |   0.0 |  0.37
Other   |            | 0.04496    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310552.0 ave      310552 max      310552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310552
Ave neighs/atom = 77.638000
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 = 333.31913966695, Press = 1.70119238882762
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13812.541   -13812.541   -13981.637   -13981.637    327.12736    327.12736    48218.181    48218.181   -224.32246   -224.32246 
   39000   -13815.406   -13815.406   -13985.385   -13985.385    328.83755    328.83755     48230.61     48230.61   -961.27776   -961.27776 
Loop time of 79.4615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.073 hours/ns, 12.585 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    | 79.075     | 79.075     | 79.075     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047214   | 0.047214   | 0.047214   |   0.0 |  0.06
Output  | 0.00010104 | 0.00010104 | 0.00010104 |   0.0 |  0.00
Modify  | 0.29456    | 0.29456    | 0.29456    |   0.0 |  0.37
Other   |            | 0.04461    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310280.0 ave      310280 max      310280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310280
Ave neighs/atom = 77.570000
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 = 333.265427470619, Press = 0.349824100396523
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13815.406   -13815.406   -13985.385   -13985.385    328.83755    328.83755     48230.61     48230.61   -961.27776   -961.27776 
   40000   -13812.421   -13812.421   -13984.247   -13984.247    332.40873    332.40873    48189.602    48189.602    388.81707    388.81707 
Loop time of 79.2649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.018 hours/ns, 12.616 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    | 78.88      | 78.88      | 78.88      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047063   | 0.047063   | 0.047063   |   0.0 |  0.06
Output  | 9.5461e-05 | 9.5461e-05 | 9.5461e-05 |   0.0 |  0.00
Modify  | 0.2935     | 0.2935     | 0.2935     |   0.0 |  0.37
Other   |            | 0.04405    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310238.0 ave      310238 max      310238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310238
Ave neighs/atom = 77.559500
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 = 333.229192797798, Press = -0.255658147597784
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13812.421   -13812.421   -13984.247   -13984.247    332.40873    332.40873    48189.602    48189.602    388.81707    388.81707 
   41000   -13812.699   -13812.699   -13984.672   -13984.672    332.69205    332.69205    48080.879    48080.879    3430.7107    3430.7107 
Loop time of 79.2712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.020 hours/ns, 12.615 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    | 78.889     | 78.889     | 78.889     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046637   | 0.046637   | 0.046637   |   0.0 |  0.06
Output  | 0.00021798 | 0.00021798 | 0.00021798 |   0.0 |  0.00
Modify  | 0.292      | 0.292      | 0.292      |   0.0 |  0.37
Other   |            | 0.04372    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310338.0 ave      310338 max      310338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310338
Ave neighs/atom = 77.584500
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 = 333.174565929752, Press = 2.03339070234999
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13812.699   -13812.699   -13984.672   -13984.672    332.69205    332.69205    48080.879    48080.879    3430.7107    3430.7107 
   42000   -13815.545   -13815.545    -13986.44    -13986.44    330.60969    330.60969    48204.898    48204.898   -376.16171   -376.16171 
Loop time of 79.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.044 hours/ns, 12.601 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    | 78.975     | 78.975     | 78.975     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046731   | 0.046731   | 0.046731   |   0.0 |  0.06
Output  | 9.716e-05  | 9.716e-05  | 9.716e-05  |   0.0 |  0.00
Modify  | 0.29298    | 0.29298    | 0.29298    |   0.0 |  0.37
Other   |            | 0.04387    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310540.0 ave      310540 max      310540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310540
Ave neighs/atom = 77.635000
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 = 333.191889533359, Press = 2.81530149968305
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13815.545   -13815.545    -13986.44    -13986.44    330.60969    330.60969    48204.898    48204.898   -376.16171   -376.16171 
   43000     -13813.3     -13813.3   -13988.708   -13988.708    339.33942    339.33942    48248.687    48248.687   -1727.4149   -1727.4149 
Loop time of 79.2171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 22.005 hours/ns, 12.624 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    | 78.833     | 78.833     | 78.833     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046563   | 0.046563   | 0.046563   |   0.0 |  0.06
Output  | 0.00060584 | 0.00060584 | 0.00060584 |   0.0 |  0.00
Modify  | 0.29241    | 0.29241    | 0.29241    |   0.0 |  0.37
Other   |            | 0.04488    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310344.0 ave      310344 max      310344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310344
Ave neighs/atom = 77.586000
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 = 333.230043698366, Press = 0.922269342205034
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000     -13813.3     -13813.3   -13988.708   -13988.708    339.33942    339.33942    48248.687    48248.687   -1727.4149   -1727.4149 
   44000   -13813.324   -13813.324   -13989.556   -13989.556    340.93216    340.93216    48194.855    48194.855   -242.11994   -242.11994 
Loop time of 79.2242 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 22.007 hours/ns, 12.622 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    | 78.841     | 78.841     | 78.841     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046437   | 0.046437   | 0.046437   |   0.0 |  0.06
Output  | 0.00010077 | 0.00010077 | 0.00010077 |   0.0 |  0.00
Modify  | 0.29227    | 0.29227    | 0.29227    |   0.0 |  0.37
Other   |            | 0.04483    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310270.0 ave      310270 max      310270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310270
Ave neighs/atom = 77.567500
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
48198.8722937479

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0