# 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 4.050000405311585*${_u_distance}
variable latticeconst_converted equal 4.050000405311585*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000040531159
Lattice spacing in x,y,z = 4.0500004 4.0500004 4.0500004
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 (40.500004 40.500004 40.500004)
  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 (40.500004 40.500004 40.500004)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1449443721    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*1*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1449443721*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1449443721 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_820335782779_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.144   -13309.144       -13440       -13440       253.15       253.15    66430.145    66430.145    2104.0064    2104.0064 
    1000   -13193.954   -13193.954   -13321.878   -13321.878    247.47707    247.47707    66873.002    66873.002   -660.84861   -660.84861 
Loop time of 20.1416 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.290 ns/day, 5.595 hours/ns, 49.649 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.752     | 19.752     | 19.752     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050318   | 0.050318   | 0.050318   |   0.0 |  0.25
Output  | 0.00027112 | 0.00027112 | 0.00027112 |   0.0 |  0.00
Modify  | 0.29503    | 0.29503    | 0.29503    |   0.0 |  1.46
Other   |            | 0.0443     |            |       |  0.22

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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13193.954   -13193.954   -13321.878   -13321.878    247.47707    247.47707    66873.002    66873.002   -660.84861   -660.84861 
    2000   -13188.546   -13188.546   -13320.716   -13320.716    255.69222    255.69222    66862.702    66862.702   -683.56973   -683.56973 
Loop time of 20.8763 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.799 hours/ns, 47.901 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    | 20.511     | 20.511     | 20.511     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047708   | 0.047708   | 0.047708   |   0.0 |  0.23
Output  | 0.00013893 | 0.00013893 | 0.00013893 |   0.0 |  0.00
Modify  | 0.27748    | 0.27748    | 0.27748    |   0.0 |  1.33
Other   |            | 0.03961    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      530100.0 ave      530100 max      530100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530100
Ave neighs/atom = 132.52500
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13188.546   -13188.546   -13320.716   -13320.716    255.69222    255.69222    66862.702    66862.702   -683.56973   -683.56973 
    3000   -13196.387   -13196.387   -13327.003   -13327.003    252.68462    252.68462    66837.697    66837.697   -534.34255   -534.34255 
Loop time of 20.7216 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.170 ns/day, 5.756 hours/ns, 48.259 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.363     | 20.363     | 20.363     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04773    | 0.04773    | 0.04773    |   0.0 |  0.23
Output  | 0.00026824 | 0.00026824 | 0.00026824 |   0.0 |  0.00
Modify  | 0.27358    | 0.27358    | 0.27358    |   0.0 |  1.32
Other   |            | 0.03675    |            |       |  0.18

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:      529590.0 ave      529590 max      529590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529590
Ave neighs/atom = 132.39750
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13196.387   -13196.387   -13327.003   -13327.003    252.68462    252.68462    66837.697    66837.697   -534.34255   -534.34255 
    4000    -13191.58    -13191.58   -13324.182   -13324.182    256.52573    256.52573    66806.484    66806.484   -34.812742   -34.812742 
Loop time of 20.7917 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.156 ns/day, 5.775 hours/ns, 48.096 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.435     | 20.435     | 20.435     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047396   | 0.047396   | 0.047396   |   0.0 |  0.23
Output  | 0.00014508 | 0.00014508 | 0.00014508 |   0.0 |  0.00
Modify  | 0.27289    | 0.27289    | 0.27289    |   0.0 |  1.31
Other   |            | 0.03655    |            |       |  0.18

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:      530832.0 ave      530832 max      530832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530832
Ave neighs/atom = 132.70800
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13191.58    -13191.58   -13324.182   -13324.182    256.52573    256.52573    66806.484    66806.484   -34.812742   -34.812742 
    5000   -13191.981   -13191.981    -13325.56    -13325.56    258.41597    258.41597    66726.146    66726.146    1161.5593    1161.5593 
Loop time of 20.7558 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.163 ns/day, 5.765 hours/ns, 48.179 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    | 20.398     | 20.398     | 20.398     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047194   | 0.047194   | 0.047194   |   0.0 |  0.23
Output  | 0.00011011 | 0.00011011 | 0.00011011 |   0.0 |  0.00
Modify  | 0.27386    | 0.27386    | 0.27386    |   0.0 |  1.32
Other   |            | 0.03664    |            |       |  0.18

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:      530620.0 ave      530620 max      530620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530620
Ave neighs/atom = 132.65500
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 = 251.449999144578, Press = -731.891818612901
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13191.981   -13191.981    -13325.56    -13325.56    258.41597    258.41597    66726.146    66726.146    1161.5593    1161.5593 
    6000    -13195.73    -13195.73   -13324.796   -13324.796    249.68572    249.68572    66876.412    66876.412    -993.3507    -993.3507 
Loop time of 20.7715 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.160 ns/day, 5.770 hours/ns, 48.143 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    | 20.406     | 20.406     | 20.406     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04717    | 0.04717    | 0.04717    |   0.0 |  0.23
Output  | 7.5549e-05 | 7.5549e-05 | 7.5549e-05 |   0.0 |  0.00
Modify  | 0.28107    | 0.28107    | 0.28107    |   0.0 |  1.35
Other   |            | 0.03686    |            |       |  0.18

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:      530746.0 ave      530746 max      530746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530746
Ave neighs/atom = 132.68650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.349868703127, Press = -53.0300799712117
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13195.73    -13195.73   -13324.796   -13324.796    249.68572    249.68572    66876.412    66876.412    -993.3507    -993.3507 
    7000   -13192.049   -13192.049   -13323.343   -13323.343     253.9979     253.9979    66808.133    66808.133    42.380813    42.380813 
Loop time of 20.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.826 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.53      | 20.53      | 20.53      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047679   | 0.047679   | 0.047679   |   0.0 |  0.23
Output  | 0.00010387 | 0.00010387 | 0.00010387 |   0.0 |  0.00
Modify  | 0.29255    | 0.29255    | 0.29255    |   0.0 |  1.40
Other   |            | 0.03848    |            |       |  0.18

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:      529970.0 ave      529970 max      529970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529970
Ave neighs/atom = 132.49250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.511303083063, Press = -19.5840748282353
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13192.049   -13192.049   -13323.343   -13323.343     253.9979     253.9979    66808.133    66808.133    42.380813    42.380813 
    8000   -13192.246   -13192.246    -13323.92    -13323.92     254.7306     254.7306    66790.999    66790.999    370.64348    370.64348 
Loop time of 20.8166 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.151 ns/day, 5.782 hours/ns, 48.039 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.451     | 20.451     | 20.451     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047599   | 0.047599   | 0.047599   |   0.0 |  0.23
Output  | 8.2144e-05 | 8.2144e-05 | 8.2144e-05 |   0.0 |  0.00
Modify  | 0.28154    | 0.28154    | 0.28154    |   0.0 |  1.35
Other   |            | 0.03635    |            |       |  0.17

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:      530320.0 ave      530320 max      530320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530320
Ave neighs/atom = 132.58000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.420434836256, Press = -12.0429731265742
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13192.246   -13192.246    -13323.92    -13323.92     254.7306     254.7306    66790.999    66790.999    370.64348    370.64348 
    9000   -13194.684   -13194.684   -13324.868   -13324.868    251.84906    251.84906    66831.366    66831.366    -251.0401    -251.0401 
Loop time of 20.7553 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.163 ns/day, 5.765 hours/ns, 48.180 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    | 20.391     | 20.391     | 20.391     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047015   | 0.047015   | 0.047015   |   0.0 |  0.23
Output  | 7.7207e-05 | 7.7207e-05 | 7.7207e-05 |   0.0 |  0.00
Modify  | 0.28086    | 0.28086    | 0.28086    |   0.0 |  1.35
Other   |            | 0.03659    |            |       |  0.18

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:      530552.0 ave      530552 max      530552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530552
Ave neighs/atom = 132.63800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.245321971748, Press = -14.6269332554065
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13194.684   -13194.684   -13324.868   -13324.868    251.84906    251.84906    66831.366    66831.366    -251.0401    -251.0401 
   10000   -13192.694   -13192.694   -13325.399   -13325.399    256.72765    256.72765    66869.697    66869.697   -971.60182   -971.60182 
Loop time of 20.7792 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.158 ns/day, 5.772 hours/ns, 48.125 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.415     | 20.415     | 20.415     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047082   | 0.047082   | 0.047082   |   0.0 |  0.23
Output  | 0.00010766 | 0.00010766 | 0.00010766 |   0.0 |  0.00
Modify  | 0.2806     | 0.2806     | 0.2806     |   0.0 |  1.35
Other   |            | 0.03643    |            |       |  0.18

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:      530308.0 ave      530308 max      530308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530308
Ave neighs/atom = 132.57700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237037235731, Press = -3.90909405151239
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13192.694   -13192.694   -13325.399   -13325.399    256.72765    256.72765    66869.697    66869.697   -971.60182   -971.60182 
   11000    -13194.63    -13194.63   -13325.679   -13325.679    253.52328    253.52328    66720.784    66720.784    1349.6032    1349.6032 
Loop time of 20.8185 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.150 ns/day, 5.783 hours/ns, 48.034 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    | 20.452     | 20.452     | 20.452     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047201   | 0.047201   | 0.047201   |   0.0 |  0.23
Output  | 7.688e-05  | 7.688e-05  | 7.688e-05  |   0.0 |  0.00
Modify  | 0.28246    | 0.28246    | 0.28246    |   0.0 |  1.36
Other   |            | 0.03665    |            |       |  0.18

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:      529764.0 ave      529764 max      529764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529764
Ave neighs/atom = 132.44100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.397239608361, Press = -5.24000173662922
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13194.63    -13194.63   -13325.679   -13325.679    253.52328    253.52328    66720.784    66720.784    1349.6032    1349.6032 
   12000   -13186.741   -13186.741   -13320.358   -13320.358    258.49239    258.49239    66841.486    66841.486   -222.82684   -222.82684 
Loop time of 20.956 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.821 hours/ns, 47.719 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.587     | 20.587     | 20.587     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047821   | 0.047821   | 0.047821   |   0.0 |  0.23
Output  | 8.9523e-05 | 8.9523e-05 | 8.9523e-05 |   0.0 |  0.00
Modify  | 0.28463    | 0.28463    | 0.28463    |   0.0 |  1.36
Other   |            | 0.03695    |            |       |  0.18

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:      530902.0 ave      530902 max      530902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530902
Ave neighs/atom = 132.72550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.517532471408, Press = -8.29681213078205
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13186.741   -13186.741   -13320.358   -13320.358    258.49239    258.49239    66841.486    66841.486   -222.82684   -222.82684 
   13000   -13193.689   -13193.689   -13325.056   -13325.056    254.13961    254.13961    66900.302    66900.302   -1185.2935   -1185.2935 
Loop time of 21.2875 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.059 ns/day, 5.913 hours/ns, 46.976 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.91      | 20.91      | 20.91      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048378   | 0.048378   | 0.048378   |   0.0 |  0.23
Output  | 0.00010791 | 0.00010791 | 0.00010791 |   0.0 |  0.00
Modify  | 0.28996    | 0.28996    | 0.28996    |   0.0 |  1.36
Other   |            | 0.0386     |            |       |  0.18

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:      529914.0 ave      529914 max      529914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529914
Ave neighs/atom = 132.47850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.545278389157, Press = -4.71702904591113
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13193.689   -13193.689   -13325.056   -13325.056    254.13961    254.13961    66900.302    66900.302   -1185.2935   -1185.2935 
   14000   -13193.561   -13193.561    -13324.89    -13324.89    254.06446    254.06446    66831.927    66831.927   -291.56617   -291.56617 
Loop time of 20.7218 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.170 ns/day, 5.756 hours/ns, 48.258 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    | 20.356     | 20.356     | 20.356     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047511   | 0.047511   | 0.047511   |   0.0 |  0.23
Output  | 7.612e-05  | 7.612e-05  | 7.612e-05  |   0.0 |  0.00
Modify  | 0.28141    | 0.28141    | 0.28141    |   0.0 |  1.36
Other   |            | 0.0366     |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      529832.0 ave      529832 max      529832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529832
Ave neighs/atom = 132.45800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.573533311801, Press = -1.54534906345575
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13193.561   -13193.561    -13324.89    -13324.89    254.06446    254.06446    66831.927    66831.927   -291.56617   -291.56617 
   15000   -13190.774   -13190.774   -13321.316   -13321.316    252.54352    252.54352    66808.974    66808.974    200.32722    200.32722 
Loop time of 20.7324 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.167 ns/day, 5.759 hours/ns, 48.234 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    | 20.368     | 20.368     | 20.368     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047293   | 0.047293   | 0.047293   |   0.0 |  0.23
Output  | 7.5954e-05 | 7.5954e-05 | 7.5954e-05 |   0.0 |  0.00
Modify  | 0.28106    | 0.28106    | 0.28106    |   0.0 |  1.36
Other   |            | 0.03643    |            |       |  0.18

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:      530650.0 ave      530650 max      530650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530650
Ave neighs/atom = 132.66250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.523322239783, Press = -3.8000508075367
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13190.774   -13190.774   -13321.316   -13321.316    252.54352    252.54352    66808.974    66808.974    200.32722    200.32722 
   16000    -13189.78    -13189.78   -13321.793   -13321.793     255.3887     255.3887    66855.177    66855.177   -483.93793   -483.93793 
Loop time of 20.7152 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.171 ns/day, 5.754 hours/ns, 48.274 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    | 20.352     | 20.352     | 20.352     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04699    | 0.04699    | 0.04699    |   0.0 |  0.23
Output  | 0.00011492 | 0.00011492 | 0.00011492 |   0.0 |  0.00
Modify  | 0.28019    | 0.28019    | 0.28019    |   0.0 |  1.35
Other   |            | 0.03573    |            |       |  0.17

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:      529904.0 ave      529904 max      529904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529904
Ave neighs/atom = 132.47600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.442958205781, Press = -5.62107100248034
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13189.78    -13189.78   -13321.793   -13321.793     255.3887     255.3887    66855.177    66855.177   -483.93793   -483.93793 
   17000   -13194.016   -13194.016   -13324.435   -13324.435    252.30492    252.30492    66889.601    66889.601   -1125.9921   -1125.9921 
Loop time of 20.6704 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.180 ns/day, 5.742 hours/ns, 48.378 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    | 20.309     | 20.309     | 20.309     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047124   | 0.047124   | 0.047124   |   0.0 |  0.23
Output  | 9.0226e-05 | 9.0226e-05 | 9.0226e-05 |   0.0 |  0.00
Modify  | 0.27914    | 0.27914    | 0.27914    |   0.0 |  1.35
Other   |            | 0.03534    |            |       |  0.17

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:      530012.0 ave      530012 max      530012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530012
Ave neighs/atom = 132.50300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.536405250232, Press = -2.39544942891568
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13194.016   -13194.016   -13324.435   -13324.435    252.30492    252.30492    66889.601    66889.601   -1125.9921   -1125.9921 
   18000   -13190.033   -13190.033   -13321.702   -13321.702    254.72164    254.72164    66803.256    66803.256    319.08669    319.08669 
Loop time of 21.7554 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.971 ns/day, 6.043 hours/ns, 45.966 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    | 21.349     | 21.349     | 21.349     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051131   | 0.051131   | 0.051131   |   0.0 |  0.24
Output  | 0.00010529 | 0.00010529 | 0.00010529 |   0.0 |  0.00
Modify  | 0.31349    | 0.31349    | 0.31349    |   0.0 |  1.44
Other   |            | 0.04133    |            |       |  0.19

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:      530068.0 ave      530068 max      530068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530068
Ave neighs/atom = 132.51700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.559735596154, Press = -2.08595126230183
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13190.033   -13190.033   -13321.702   -13321.702    254.72164    254.72164    66803.256    66803.256    319.08669    319.08669 
   19000   -13192.065   -13192.065   -13323.613   -13323.613    254.48811    254.48811     66797.07     66797.07    138.94509    138.94509 
Loop time of 20.6753 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.179 ns/day, 5.743 hours/ns, 48.367 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    | 20.313     | 20.313     | 20.313     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047242   | 0.047242   | 0.047242   |   0.0 |  0.23
Output  | 0.00010829 | 0.00010829 | 0.00010829 |   0.0 |  0.00
Modify  | 0.27915    | 0.27915    | 0.27915    |   0.0 |  1.35
Other   |            | 0.03567    |            |       |  0.17

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:      530052.0 ave      530052 max      530052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530052
Ave neighs/atom = 132.51300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.508895529376, Press = -3.45031400070362
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13192.065   -13192.065   -13323.613   -13323.613    254.48811    254.48811     66797.07     66797.07    138.94509    138.94509 
   20000   -13194.269   -13194.269   -13327.275   -13327.275    257.30906    257.30906    66775.457    66775.457    511.87518    511.87518 
Loop time of 20.6802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.178 ns/day, 5.745 hours/ns, 48.355 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    | 20.317     | 20.317     | 20.317     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047344   | 0.047344   | 0.047344   |   0.0 |  0.23
Output  | 0.00010414 | 0.00010414 | 0.00010414 |   0.0 |  0.00
Modify  | 0.27957    | 0.27957    | 0.27957    |   0.0 |  1.35
Other   |            | 0.03583    |            |       |  0.17

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:      530244.0 ave      530244 max      530244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530244
Ave neighs/atom = 132.56100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.444310267954, Press = -1.48784609729011
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13194.269   -13194.269   -13327.275   -13327.275    257.30906    257.30906    66775.457    66775.457    511.87518    511.87518 
   21000   -13190.769   -13190.769   -13324.465   -13324.465    258.64402    258.64402    66802.899    66802.899    170.79799    170.79799 
Loop time of 20.6924 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.175 ns/day, 5.748 hours/ns, 48.327 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    | 20.331     | 20.331     | 20.331     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047073   | 0.047073   | 0.047073   |   0.0 |  0.23
Output  | 9.584e-05  | 9.584e-05  | 9.584e-05  |   0.0 |  0.00
Modify  | 0.27897    | 0.27897    | 0.27897    |   0.0 |  1.35
Other   |            | 0.03555    |            |       |  0.17

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:      530708.0 ave      530708 max      530708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530708
Ave neighs/atom = 132.67700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.395839863241, Press = -2.54161376136942
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13190.769   -13190.769   -13324.465   -13324.465    258.64402    258.64402    66802.899    66802.899    170.79799    170.79799 
   22000   -13195.055   -13195.055   -13325.068   -13325.068    251.51742    251.51742    66840.205    66840.205   -449.28387   -449.28387 
Loop time of 20.6448 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.185 ns/day, 5.735 hours/ns, 48.438 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    | 20.285     | 20.285     | 20.285     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04684    | 0.04684    | 0.04684    |   0.0 |  0.23
Output  | 7.3819e-05 | 7.3819e-05 | 7.3819e-05 |   0.0 |  0.00
Modify  | 0.27834    | 0.27834    | 0.27834    |   0.0 |  1.35
Other   |            | 0.03498    |            |       |  0.17

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:      530412.0 ave      530412 max      530412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530412
Ave neighs/atom = 132.60300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.404252038494, Press = -1.71796437769558
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13195.055   -13195.055   -13325.068   -13325.068    251.51742    251.51742    66840.205    66840.205   -449.28387   -449.28387 
   23000    -13192.96    -13192.96   -13324.163   -13324.163    253.82209    253.82209     66806.84     66806.84    237.63548    237.63548 
Loop time of 20.6572 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.183 ns/day, 5.738 hours/ns, 48.409 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    | 20.294     | 20.294     | 20.294     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046826   | 0.046826   | 0.046826   |   0.0 |  0.23
Output  | 0.00017723 | 0.00017723 | 0.00017723 |   0.0 |  0.00
Modify  | 0.2802     | 0.2802     | 0.2802     |   0.0 |  1.36
Other   |            | 0.03589    |            |       |  0.17

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:      530276.0 ave      530276 max      530276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530276
Ave neighs/atom = 132.56900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.468066933093, Press = -1.45182272273465
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13192.96    -13192.96   -13324.163   -13324.163    253.82209    253.82209     66806.84     66806.84    237.63548    237.63548 
   24000   -13192.365   -13192.365   -13323.265   -13323.265    253.23549    253.23549    66803.573    66803.573    68.240823    68.240823 
Loop time of 20.6875 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.176 ns/day, 5.747 hours/ns, 48.338 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    | 20.326     | 20.326     | 20.326     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047096   | 0.047096   | 0.047096   |   0.0 |  0.23
Output  | 0.0001015  | 0.0001015  | 0.0001015  |   0.0 |  0.00
Modify  | 0.27875    | 0.27875    | 0.27875    |   0.0 |  1.35
Other   |            | 0.03535    |            |       |  0.17

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:      530206.0 ave      530206 max      530206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530206
Ave neighs/atom = 132.55150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.498917670351, Press = -1.81283388809571
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13192.365   -13192.365   -13323.265   -13323.265    253.23549    253.23549    66803.573    66803.573    68.240823    68.240823 
   25000   -13193.852   -13193.852   -13323.304   -13323.304    250.43335    250.43335    66788.468    66788.468    361.48745    361.48745 
Loop time of 20.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.178 ns/day, 5.744 hours/ns, 48.360 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    | 20.316     | 20.316     | 20.316     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047363   | 0.047363   | 0.047363   |   0.0 |  0.23
Output  | 0.00010175 | 0.00010175 | 0.00010175 |   0.0 |  0.00
Modify  | 0.27895    | 0.27895    | 0.27895    |   0.0 |  1.35
Other   |            | 0.03548    |            |       |  0.17

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:      530220.0 ave      530220 max      530220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530220
Ave neighs/atom = 132.55500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.499700991468, Press = -2.95446811567315
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13193.852   -13193.852   -13323.304   -13323.304    250.43335    250.43335    66788.468    66788.468    361.48745    361.48745 
   26000   -13192.138   -13192.138   -13322.827   -13322.827    252.82512    252.82512    66941.937    66941.937   -1510.5146   -1510.5146 
Loop time of 20.6915 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.176 ns/day, 5.748 hours/ns, 48.329 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.33      | 20.33      | 20.33      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046907   | 0.046907   | 0.046907   |   0.0 |  0.23
Output  | 0.0001055  | 0.0001055  | 0.0001055  |   0.0 |  0.00
Modify  | 0.27906    | 0.27906    | 0.27906    |   0.0 |  1.35
Other   |            | 0.03553    |            |       |  0.17

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:      530360.0 ave      530360 max      530360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530360
Ave neighs/atom = 132.59000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.453945610731, Press = -1.80044735548726
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13192.138   -13192.138   -13322.827   -13322.827    252.82512    252.82512    66941.937    66941.937   -1510.5146   -1510.5146 
   27000   -13197.224   -13197.224   -13325.863   -13325.863    248.85941    248.85941    66743.335    66743.335    851.39389    851.39389 
Loop time of 20.6773 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.178 ns/day, 5.744 hours/ns, 48.362 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    | 20.316     | 20.316     | 20.316     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047113   | 0.047113   | 0.047113   |   0.0 |  0.23
Output  | 7.1459e-05 | 7.1459e-05 | 7.1459e-05 |   0.0 |  0.00
Modify  | 0.27886    | 0.27886    | 0.27886    |   0.0 |  1.35
Other   |            | 0.03554    |            |       |  0.17

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:      529240.0 ave      529240 max      529240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529240
Ave neighs/atom = 132.31000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.377252837832, Press = -0.435966522020065
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13197.224   -13197.224   -13325.863   -13325.863    248.85941    248.85941    66743.335    66743.335    851.39389    851.39389 
   28000   -13193.246   -13193.246   -13323.077   -13323.077    251.16665    251.16665    66783.173    66783.173    363.01337    363.01337 
Loop time of 20.7179 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.170 ns/day, 5.755 hours/ns, 48.267 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    | 20.357     | 20.357     | 20.357     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047351   | 0.047351   | 0.047351   |   0.0 |  0.23
Output  | 0.00010091 | 0.00010091 | 0.00010091 |   0.0 |  0.00
Modify  | 0.27849    | 0.27849    | 0.27849    |   0.0 |  1.34
Other   |            | 0.03523    |            |       |  0.17

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:      530840.0 ave      530840 max      530840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530840
Ave neighs/atom = 132.71000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.335680972678, Press = -2.67325348897633
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13193.246   -13193.246   -13323.077   -13323.077    251.16665    251.16665    66783.173    66783.173    363.01337    363.01337 
   29000   -13187.626   -13187.626   -13324.279   -13324.279    264.36554    264.36554     66841.77     66841.77   -197.94837   -197.94837 
Loop time of 20.6489 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 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    | 20.287     | 20.287     | 20.287     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047023   | 0.047023   | 0.047023   |   0.0 |  0.23
Output  | 7.2627e-05 | 7.2627e-05 | 7.2627e-05 |   0.0 |  0.00
Modify  | 0.27919    | 0.27919    | 0.27919    |   0.0 |  1.35
Other   |            | 0.03566    |            |       |  0.17

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:      530190.0 ave      530190 max      530190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530190
Ave neighs/atom = 132.54750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.356091907932, Press = -1.184164025117
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13187.626   -13187.626   -13324.279   -13324.279    264.36554    264.36554     66841.77     66841.77   -197.94837   -197.94837 
   30000   -13194.027   -13194.027   -13324.389   -13324.389    252.19373    252.19373    66804.175    66804.175    242.74515    242.74515 
Loop time of 20.6612 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.400 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    | 20.3       | 20.3       | 20.3       |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047009   | 0.047009   | 0.047009   |   0.0 |  0.23
Output  | 7.4707e-05 | 7.4707e-05 | 7.4707e-05 |   0.0 |  0.00
Modify  | 0.27871    | 0.27871    | 0.27871    |   0.0 |  1.35
Other   |            | 0.03532    |            |       |  0.17

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:      530236.0 ave      530236 max      530236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530236
Ave neighs/atom = 132.55900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.393677358538, Press = -2.35350159045451
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13194.027   -13194.027   -13324.389   -13324.389    252.19373    252.19373    66804.175    66804.175    242.74515    242.74515 
   31000   -13196.377   -13196.377   -13324.469   -13324.469    247.80387    247.80387    66883.107    66883.107   -984.69953   -984.69953 
Loop time of 20.6682 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.180 ns/day, 5.741 hours/ns, 48.384 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    | 20.306     | 20.306     | 20.306     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047123   | 0.047123   | 0.047123   |   0.0 |  0.23
Output  | 9.9541e-05 | 9.9541e-05 | 9.9541e-05 |   0.0 |  0.00
Modify  | 0.27905    | 0.27905    | 0.27905    |   0.0 |  1.35
Other   |            | 0.03553    |            |       |  0.17

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:      530250.0 ave      530250 max      530250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530250
Ave neighs/atom = 132.56250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.428115893069, Press = -0.565134581440696
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13196.377   -13196.377   -13324.469   -13324.469    247.80387    247.80387    66883.107    66883.107   -984.69953   -984.69953 
   32000   -13192.063   -13192.063   -13322.888   -13322.888    253.08882    253.08882     66722.64     66722.64    1333.3722    1333.3722 
Loop time of 20.6815 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.178 ns/day, 5.745 hours/ns, 48.352 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    | 20.32      | 20.32      | 20.32      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046949   | 0.046949   | 0.046949   |   0.0 |  0.23
Output  | 7.4701e-05 | 7.4701e-05 | 7.4701e-05 |   0.0 |  0.00
Modify  | 0.2786     | 0.2786     | 0.2786     |   0.0 |  1.35
Other   |            | 0.03547    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      529842.0 ave      529842 max      529842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529842
Ave neighs/atom = 132.46050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.376896589713, Press = -1.00771098139381
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13192.063   -13192.063   -13322.888   -13322.888    253.08882    253.08882     66722.64     66722.64    1333.3722    1333.3722 
   33000   -13195.504   -13195.504   -13325.961   -13325.961    252.37841    252.37841    66832.435    66832.435   -410.37907   -410.37907 
Loop time of 20.6947 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.175 ns/day, 5.749 hours/ns, 48.322 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.334     | 20.334     | 20.334     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047179   | 0.047179   | 0.047179   |   0.0 |  0.23
Output  | 7.2689e-05 | 7.2689e-05 | 7.2689e-05 |   0.0 |  0.00
Modify  | 0.27854    | 0.27854    | 0.27854    |   0.0 |  1.35
Other   |            | 0.03534    |            |       |  0.17

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:      530516.0 ave      530516 max      530516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530516
Ave neighs/atom = 132.62900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.307675062806, Press = -2.16552687786744
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13195.504   -13195.504   -13325.961   -13325.961    252.37841    252.37841    66832.435    66832.435   -410.37907   -410.37907 
   34000   -13195.324   -13195.324   -13326.356   -13326.356    253.48962    253.48962    66884.728    66884.728   -1215.6087   -1215.6087 
Loop time of 20.6222 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.190 ns/day, 5.728 hours/ns, 48.491 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    | 20.26      | 20.26      | 20.26      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046909   | 0.046909   | 0.046909   |   0.0 |  0.23
Output  | 0.00010133 | 0.00010133 | 0.00010133 |   0.0 |  0.00
Modify  | 0.2798     | 0.2798     | 0.2798     |   0.0 |  1.36
Other   |            | 0.03553    |            |       |  0.17

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:      530120.0 ave      530120 max      530120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530120
Ave neighs/atom = 132.53000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.283983627305, Press = -1.37401748462291
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13195.324   -13195.324   -13326.356   -13326.356    253.48962    253.48962    66884.728    66884.728   -1215.6087   -1215.6087 
   35000   -13189.529   -13189.529   -13324.459   -13324.459    261.03275    261.03275    66825.491    66825.491   -173.49608   -173.49608 
Loop time of 20.6206 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.190 ns/day, 5.728 hours/ns, 48.495 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    | 20.258     | 20.258     | 20.258     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046909   | 0.046909   | 0.046909   |   0.0 |  0.23
Output  | 7.309e-05  | 7.309e-05  | 7.309e-05  |   0.0 |  0.00
Modify  | 0.27969    | 0.27969    | 0.27969    |   0.0 |  1.36
Other   |            | 0.03559    |            |       |  0.17

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:      530260.0 ave      530260 max      530260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530260
Ave neighs/atom = 132.56500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.312310094848, Press = -0.64248282283301
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13189.529   -13189.529   -13324.459   -13324.459    261.03275    261.03275    66825.491    66825.491   -173.49608   -173.49608 
   36000   -13196.788   -13196.788   -13327.593   -13327.593    253.05234    253.05234    66765.666    66765.666    512.84239    512.84239 
Loop time of 20.6169 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.191 ns/day, 5.727 hours/ns, 48.504 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    | 20.256     | 20.256     | 20.256     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047003   | 0.047003   | 0.047003   |   0.0 |  0.23
Output  | 7.1281e-05 | 7.1281e-05 | 7.1281e-05 |   0.0 |  0.00
Modify  | 0.27875    | 0.27875    | 0.27875    |   0.0 |  1.35
Other   |            | 0.03492    |            |       |  0.17

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:      529984.0 ave      529984 max      529984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529984
Ave neighs/atom = 132.49600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.292611221212, Press = -2.04388299796285
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13196.788   -13196.788   -13327.593   -13327.593    253.05234    253.05234    66765.666    66765.666    512.84239    512.84239 
   37000   -13191.413   -13191.413   -13323.091   -13323.091     254.7397     254.7397    66880.274    66880.274   -778.69797   -778.69797 
Loop time of 20.6295 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.730 hours/ns, 48.474 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    | 20.268     | 20.268     | 20.268     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046879   | 0.046879   | 0.046879   |   0.0 |  0.23
Output  | 9.4838e-05 | 9.4838e-05 | 9.4838e-05 |   0.0 |  0.00
Modify  | 0.27911    | 0.27911    | 0.27911    |   0.0 |  1.35
Other   |            | 0.03528    |            |       |  0.17

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:      530832.0 ave      530832 max      530832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530832
Ave neighs/atom = 132.70800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.256818483978, Press = -1.97348325523896
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13191.413   -13191.413   -13323.091   -13323.091     254.7397     254.7397    66880.274    66880.274   -778.69797   -778.69797 
   38000   -13190.247   -13190.247   -13323.214   -13323.214      257.235      257.235    66942.711    66942.711   -1785.2194   -1785.2194 
Loop time of 20.6289 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.730 hours/ns, 48.476 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    | 20.268     | 20.268     | 20.268     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046865   | 0.046865   | 0.046865   |   0.0 |  0.23
Output  | 7.2158e-05 | 7.2158e-05 | 7.2158e-05 |   0.0 |  0.00
Modify  | 0.27911    | 0.27911    | 0.27911    |   0.0 |  1.35
Other   |            | 0.03506    |            |       |  0.17

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:      529926.0 ave      529926 max      529926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529926
Ave neighs/atom = 132.48150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.234106293713, Press = -0.7665586995971
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13190.247   -13190.247   -13323.214   -13323.214      257.235      257.235    66942.711    66942.711   -1785.2194   -1785.2194 
   39000   -13194.234   -13194.234   -13323.788   -13323.788    250.63028    250.63028    66753.496    66753.496    852.76006    852.76006 
Loop time of 20.6527 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.183 ns/day, 5.737 hours/ns, 48.420 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    | 20.29      | 20.29      | 20.29      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047143   | 0.047143   | 0.047143   |   0.0 |  0.23
Output  | 7.1695e-05 | 7.1695e-05 | 7.1695e-05 |   0.0 |  0.00
Modify  | 0.27973    | 0.27973    | 0.27973    |   0.0 |  1.35
Other   |            | 0.03534    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      529628.0 ave      529628 max      529628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529628
Ave neighs/atom = 132.40700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66815.1417477271

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0