# 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 2.860341995954514*${_u_distance}
variable latticeconst_converted equal 2.860341995954514*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034199595451
Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420
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 (28.603420 28.603420 28.603420)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23402.0491738959    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0491738959*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0491738959 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_657255834688_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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8531.3038   -8531.3038   -8601.8833   -8601.8833       273.15       273.15    23402.049    23402.049    3221.3923    3221.3923 
    1000   -8554.4401   -8554.4401   -8621.8521   -8621.8521    260.89123    260.89123    23824.034    23824.034   -2253.6505   -2253.6505 
Loop time of 13.5335 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.384 ns/day, 3.759 hours/ns, 73.891 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    | 13.232     | 13.232     | 13.232     |   0.0 | 97.77
Neigh   | 0.082618   | 0.082618   | 0.082618   |   0.0 |  0.61
Comm    | 0.044692   | 0.044692   | 0.044692   |   0.0 |  0.33
Output  | 0.00028715 | 0.00028715 | 0.00028715 |   0.0 |  0.00
Modify  | 0.14941    | 0.14941    | 0.14941    |   0.0 |  1.10
Other   |            | 0.02428    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 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:      326656.0 ave      326656 max      326656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326656
Ave neighs/atom = 163.32800
Neighbor list builds = 4
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8554.4401   -8554.4401   -8621.8521   -8621.8521    260.89123    260.89123    23824.034    23824.034   -2253.6505   -2253.6505 
    2000   -8600.4609   -8600.4609    -8670.724    -8670.724    271.92525    271.92525    23629.586    23629.586    1902.1945    1902.1945 
Loop time of 13.9235 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.205 ns/day, 3.868 hours/ns, 71.821 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    | 13.601     | 13.601     | 13.601     |   0.0 | 97.68
Neigh   | 0.10548    | 0.10548    | 0.10548    |   0.0 |  0.76
Comm    | 0.044353   | 0.044353   | 0.044353   |   0.0 |  0.32
Output  | 0.00012014 | 0.00012014 | 0.00012014 |   0.0 |  0.00
Modify  | 0.14895    | 0.14895    | 0.14895    |   0.0 |  1.07
Other   |            | 0.0241     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      328222.0 ave      328222 max      328222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328222
Ave neighs/atom = 164.11100
Neighbor list builds = 5
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8600.4609   -8600.4609    -8670.724    -8670.724    271.92525    271.92525    23629.586    23629.586    1902.1945    1902.1945 
    3000   -8595.8772   -8595.8772   -8666.7119   -8666.7119    274.13789    274.13789    23656.679    23656.679   -258.63739   -258.63739 
Loop time of 13.5998 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.353 ns/day, 3.778 hours/ns, 73.531 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    | 13.386     | 13.386     | 13.386     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042623   | 0.042623   | 0.042623   |   0.0 |  0.31
Output  | 0.00012068 | 0.00012068 | 0.00012068 |   0.0 |  0.00
Modify  | 0.14778    | 0.14778    | 0.14778    |   0.0 |  1.09
Other   |            | 0.02312    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5407.00 ave        5407 max        5407 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:      328414.0 ave      328414 max      328414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328414
Ave neighs/atom = 164.20700
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8595.8772   -8595.8772   -8666.7119   -8666.7119    274.13789    274.13789    23656.679    23656.679   -258.63739   -258.63739 
    4000   -8597.8328   -8597.8328   -8668.9377   -8668.9377    275.18327    275.18327    23666.565    23666.565   -1567.3018   -1567.3018 
Loop time of 13.4303 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.433 ns/day, 3.731 hours/ns, 74.459 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    | 13.223     | 13.223     | 13.223     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041829   | 0.041829   | 0.041829   |   0.0 |  0.31
Output  | 0.00012073 | 0.00012073 | 0.00012073 |   0.0 |  0.00
Modify  | 0.14318    | 0.14318    | 0.14318    |   0.0 |  1.07
Other   |            | 0.0221     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      328142.0 ave      328142 max      328142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328142
Ave neighs/atom = 164.07100
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8597.8328   -8597.8328   -8668.9377   -8668.9377    275.18327    275.18327    23666.565    23666.565   -1567.3018   -1567.3018 
    5000   -8603.5038   -8603.5038   -8670.3844   -8670.3844    258.83457    258.83457    23646.878    23646.878    475.95596    475.95596 
Loop time of 13.7519 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.283 ns/day, 3.820 hours/ns, 72.717 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    | 13.535     | 13.535     | 13.535     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042952   | 0.042952   | 0.042952   |   0.0 |  0.31
Output  | 9.9401e-05 | 9.9401e-05 | 9.9401e-05 |   0.0 |  0.00
Modify  | 0.15125    | 0.15125    | 0.15125    |   0.0 |  1.10
Other   |            | 0.02273    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5393.00 ave        5393 max        5393 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:      327346.0 ave      327346 max      327346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327346
Ave neighs/atom = 163.67300
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 = 265.698898899544, Press = 87.7965346920066
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8603.5038   -8603.5038   -8670.3844   -8670.3844    258.83457    258.83457    23646.878    23646.878    475.95596    475.95596 
    6000   -8597.6344   -8597.6344    -8668.977    -8668.977    276.10324    276.10324    23645.996    23645.996    879.57244    879.57244 
Loop time of 13.6846 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.314 ns/day, 3.801 hours/ns, 73.075 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    | 13.465     | 13.465     | 13.465     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042605   | 0.042605   | 0.042605   |   0.0 |  0.31
Output  | 8.8513e-05 | 8.8513e-05 | 8.8513e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  1.12
Other   |            | 0.02251    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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:      328118.0 ave      328118 max      328118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328118
Ave neighs/atom = 164.05900
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 = 271.313218823028, Press = -39.9995038750874
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8597.6344   -8597.6344    -8668.977    -8668.977    276.10324    276.10324    23645.996    23645.996    879.57244    879.57244 
    7000   -8599.1249   -8599.1249   -8668.9624   -8668.9624    270.27853    270.27853    23642.109    23642.109    1183.0632    1183.0632 
Loop time of 13.3672 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.464 ns/day, 3.713 hours/ns, 74.810 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    | 13.159     | 13.159     | 13.159     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04115    | 0.04115    | 0.04115    |   0.0 |  0.31
Output  | 8.6811e-05 | 8.6811e-05 | 8.6811e-05 |   0.0 |  0.00
Modify  | 0.14596    | 0.14596    | 0.14596    |   0.0 |  1.09
Other   |            | 0.02128    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5401.00 ave        5401 max        5401 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:      327846.0 ave      327846 max      327846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327846
Ave neighs/atom = 163.92300
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 = 271.414891087406, Press = -26.3186811922555
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8599.1249   -8599.1249   -8668.9624   -8668.9624    270.27853    270.27853    23642.109    23642.109    1183.0632    1183.0632 
    8000   -8601.8931   -8601.8931    -8669.533    -8669.533    261.77334    261.77334    23626.522    23626.522    2269.1732    2269.1732 
Loop time of 13.3722 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.461 ns/day, 3.714 hours/ns, 74.782 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    | 13.164     | 13.164     | 13.164     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041393   | 0.041393   | 0.041393   |   0.0 |  0.31
Output  | 6.5586e-05 | 6.5586e-05 | 6.5586e-05 |   0.0 |  0.00
Modify  | 0.1459     | 0.1459     | 0.1459     |   0.0 |  1.09
Other   |            | 0.02129    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 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:      327936.0 ave      327936 max      327936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327936
Ave neighs/atom = 163.96800
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 = 271.620282433407, Press = -39.4532525185754
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8601.8931   -8601.8931    -8669.533    -8669.533    261.77334    261.77334    23626.522    23626.522    2269.1732    2269.1732 
    9000   -8601.2091   -8601.2091    -8671.304    -8671.304    271.27428    271.27428    23645.699    23645.699   -1547.9938   -1547.9938 
Loop time of 13.4644 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.417 ns/day, 3.740 hours/ns, 74.270 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    | 13.252     | 13.252     | 13.252     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04188    | 0.04188    | 0.04188    |   0.0 |  0.31
Output  | 0.00018623 | 0.00018623 | 0.00018623 |   0.0 |  0.00
Modify  | 0.14869    | 0.14869    | 0.14869    |   0.0 |  1.10
Other   |            | 0.02204    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      328072.0 ave      328072 max      328072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328072
Ave neighs/atom = 164.03600
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 = 271.620579666284, Press = -0.927557799199299
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8601.2091   -8601.2091    -8671.304    -8671.304    271.27428    271.27428    23645.699    23645.699   -1547.9938   -1547.9938 
   10000   -8599.5135   -8599.5135   -8670.7983   -8670.7983    275.87943    275.87943    23631.405    23631.405    939.96836    939.96836 
Loop time of 13.3497 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.472 ns/day, 3.708 hours/ns, 74.908 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    | 13.141     | 13.141     | 13.141     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041241   | 0.041241   | 0.041241   |   0.0 |  0.31
Output  | 6.0607e-05 | 6.0607e-05 | 6.0607e-05 |   0.0 |  0.00
Modify  | 0.14596    | 0.14596    | 0.14596    |   0.0 |  1.09
Other   |            | 0.02124    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5380.00 ave        5380 max        5380 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:      327818.0 ave      327818 max      327818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327818
Ave neighs/atom = 163.90900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.219169191031, Press = 2.16068383125243
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8599.5135   -8599.5135   -8670.7983   -8670.7983    275.87943    275.87943    23631.405    23631.405    939.96836    939.96836 
   11000   -8600.9772   -8600.9772    -8668.692    -8668.692    262.06321    262.06321    23638.928    23638.928    1068.9772    1068.9772 
Loop time of 13.3624 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.712 hours/ns, 74.837 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    | 13.154     | 13.154     | 13.154     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041192   | 0.041192   | 0.041192   |   0.0 |  0.31
Output  | 8.9569e-05 | 8.9569e-05 | 8.9569e-05 |   0.0 |  0.00
Modify  | 0.14616    | 0.14616    | 0.14616    |   0.0 |  1.09
Other   |            | 0.02147    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      327906.0 ave      327906 max      327906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327906
Ave neighs/atom = 163.95300
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 = 272.32198789521, Press = -10.7556696242801
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8600.9772   -8600.9772    -8668.692    -8668.692    262.06321    262.06321    23638.928    23638.928    1068.9772    1068.9772 
   12000    -8597.585    -8597.585   -8667.5486   -8667.5486    270.76625    270.76625    23670.959    23670.959   -1576.5012   -1576.5012 
Loop time of 13.3673 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.464 ns/day, 3.713 hours/ns, 74.809 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    | 13.158     | 13.158     | 13.158     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041418   | 0.041418   | 0.041418   |   0.0 |  0.31
Output  | 8.8388e-05 | 8.8388e-05 | 8.8388e-05 |   0.0 |  0.00
Modify  | 0.14595    | 0.14595    | 0.14595    |   0.0 |  1.09
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      327946.0 ave      327946 max      327946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327946
Ave neighs/atom = 163.97300
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 = 272.190138217143, Press = -10.4145824090195
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8597.585    -8597.585   -8667.5486   -8667.5486    270.76625    270.76625    23670.959    23670.959   -1576.5012   -1576.5012 
   13000   -8600.7638   -8600.7638   -8669.3954   -8669.3954    265.61114    265.61114    23676.892    23676.892    -2679.985    -2679.985 
Loop time of 13.4114 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.442 ns/day, 3.725 hours/ns, 74.563 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    | 13.202     | 13.202     | 13.202     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041368   | 0.041368   | 0.041368   |   0.0 |  0.31
Output  | 9.0006e-05 | 9.0006e-05 | 9.0006e-05 |   0.0 |  0.00
Modify  | 0.14638    | 0.14638    | 0.14638    |   0.0 |  1.09
Other   |            | 0.02151    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5393.00 ave        5393 max        5393 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:      327676.0 ave      327676 max      327676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327676
Ave neighs/atom = 163.83800
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 = 272.123898096148, Press = -3.09184434485779
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8600.7638   -8600.7638   -8669.3954   -8669.3954    265.61114    265.61114    23676.892    23676.892    -2679.985    -2679.985 
   14000   -8597.0582   -8597.0582   -8669.2489   -8669.2489    279.38546    279.38546    23655.473    23655.473   -60.267234   -60.267234 
Loop time of 13.3612 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.711 hours/ns, 74.843 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    | 13.152     | 13.152     | 13.152     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041534   | 0.041534   | 0.041534   |   0.0 |  0.31
Output  | 8.9662e-05 | 8.9662e-05 | 8.9662e-05 |   0.0 |  0.00
Modify  | 0.14654    | 0.14654    | 0.14654    |   0.0 |  1.10
Other   |            | 0.02149    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      327444.0 ave      327444 max      327444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327444
Ave neighs/atom = 163.72200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.982210672551, Press = 1.90084746571204
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8597.0582   -8597.0582   -8669.2489   -8669.2489    279.38546    279.38546    23655.473    23655.473   -60.267234   -60.267234 
   15000   -8601.9109   -8601.9109   -8670.7069   -8670.7069    266.24751    266.24751    23612.493    23612.493    2641.4418    2641.4418 
Loop time of 13.4209 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.438 ns/day, 3.728 hours/ns, 74.510 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    | 13.21      | 13.21      | 13.21      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041655   | 0.041655   | 0.041655   |   0.0 |  0.31
Output  | 6.4848e-05 | 6.4848e-05 | 6.4848e-05 |   0.0 |  0.00
Modify  | 0.14713    | 0.14713    | 0.14713    |   0.0 |  1.10
Other   |            | 0.02172    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327580.0 ave      327580 max      327580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327580
Ave neighs/atom = 163.79000
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 = 271.874714999124, Press = -2.72624065423103
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8601.9109   -8601.9109   -8670.7069   -8670.7069    266.24751    266.24751    23612.493    23612.493    2641.4418    2641.4418 
   16000     -8599.21     -8599.21   -8669.8679   -8669.8679    273.45321    273.45321    23602.351    23602.351    4414.9776    4414.9776 
Loop time of 13.6729 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.319 ns/day, 3.798 hours/ns, 73.137 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    | 13.453     | 13.453     | 13.453     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042835   | 0.042835   | 0.042835   |   0.0 |  0.31
Output  | 0.00021419 | 0.00021419 | 0.00021419 |   0.0 |  0.00
Modify  | 0.15405    | 0.15405    | 0.15405    |   0.0 |  1.13
Other   |            | 0.02309    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      328322.0 ave      328322 max      328322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328322
Ave neighs/atom = 164.16100
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 = 271.932987439265, Press = -3.37723791160921
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -8599.21     -8599.21   -8669.8679   -8669.8679    273.45321    273.45321    23602.351    23602.351    4414.9776    4414.9776 
   17000   -8594.3446   -8594.3446   -8666.5379   -8666.5379    279.39558    279.39558    23635.534    23635.534    1609.3151    1609.3151 
Loop time of 13.3886 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.453 ns/day, 3.719 hours/ns, 74.690 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    | 13.18      | 13.18      | 13.18      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041348   | 0.041348   | 0.041348   |   0.0 |  0.31
Output  | 6.0082e-05 | 6.0082e-05 | 6.0082e-05 |   0.0 |  0.00
Modify  | 0.14614    | 0.14614    | 0.14614    |   0.0 |  1.09
Other   |            | 0.02135    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 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:      328318.0 ave      328318 max      328318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328318
Ave neighs/atom = 164.15900
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 = 272.070288945943, Press = 0.27704643117778
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8594.3446   -8594.3446   -8666.5379   -8666.5379    279.39558    279.39558    23635.534    23635.534    1609.3151    1609.3151 
   18000   -8599.5897   -8599.5897   -8668.1893   -8668.1893     265.4878     265.4878    23627.342    23627.342    2471.6256    2471.6256 
Loop time of 13.3599 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.467 ns/day, 3.711 hours/ns, 74.851 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    | 13.151     | 13.151     | 13.151     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041243   | 0.041243   | 0.041243   |   0.0 |  0.31
Output  | 8.8019e-05 | 8.8019e-05 | 8.8019e-05 |   0.0 |  0.00
Modify  | 0.14576    | 0.14576    | 0.14576    |   0.0 |  1.09
Other   |            | 0.02185    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5393.00 ave        5393 max        5393 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:      327898.0 ave      327898 max      327898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327898
Ave neighs/atom = 163.94900
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 = 272.372436405236, Press = 3.68190970177473
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8599.5897   -8599.5897   -8668.1893   -8668.1893     265.4878     265.4878    23627.342    23627.342    2471.6256    2471.6256 
   19000   -8595.7596   -8595.7596    -8667.799    -8667.799    278.80008    278.80008    23633.346    23633.346     1681.632     1681.632 
Loop time of 13.4145 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.441 ns/day, 3.726 hours/ns, 74.546 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    | 13.203     | 13.203     | 13.203     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041765   | 0.041765   | 0.041765   |   0.0 |  0.31
Output  | 8.814e-05  | 8.814e-05  | 8.814e-05  |   0.0 |  0.00
Modify  | 0.14754    | 0.14754    | 0.14754    |   0.0 |  1.10
Other   |            | 0.02174    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 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:      328018.0 ave      328018 max      328018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328018
Ave neighs/atom = 164.00900
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 = 272.47458884564, Press = -2.22567595733889
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8595.7596   -8595.7596    -8667.799    -8667.799    278.80008    278.80008    23633.346    23633.346     1681.632     1681.632 
   20000   -8600.0469   -8600.0469   -8669.4148   -8669.4148    268.46109    268.46109    23636.617    23636.617    1533.8008    1533.8008 
Loop time of 13.3614 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.711 hours/ns, 74.843 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    | 13.153     | 13.153     | 13.153     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041439   | 0.041439   | 0.041439   |   0.0 |  0.31
Output  | 9.0784e-05 | 9.0784e-05 | 9.0784e-05 |   0.0 |  0.00
Modify  | 0.14555    | 0.14555    | 0.14555    |   0.0 |  1.09
Other   |            | 0.02118    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 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:      328112.0 ave      328112 max      328112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328112
Ave neighs/atom = 164.05600
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 = 272.636273113555, Press = -3.94456070870886
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8600.0469   -8600.0469   -8669.4148   -8669.4148    268.46109    268.46109    23636.617    23636.617    1533.8008    1533.8008 
   21000   -8598.5357   -8598.5357   -8669.1105   -8669.1105    273.13162    273.13162    23656.673    23656.673   -1086.5643   -1086.5643 
Loop time of 13.7303 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.293 ns/day, 3.814 hours/ns, 72.831 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    | 13.51      | 13.51      | 13.51      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042804   | 0.042804   | 0.042804   |   0.0 |  0.31
Output  | 9.5929e-05 | 9.5929e-05 | 9.5929e-05 |   0.0 |  0.00
Modify  | 0.15496    | 0.15496    | 0.15496    |   0.0 |  1.13
Other   |            | 0.02273    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      328004.0 ave      328004 max      328004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328004
Ave neighs/atom = 164.00200
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 = 272.635147176508, Press = -1.43012062091465
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8598.5357   -8598.5357   -8669.1105   -8669.1105    273.13162    273.13162    23656.673    23656.673   -1086.5643   -1086.5643 
   22000   -8598.6263   -8598.6263   -8669.2841   -8669.2841      273.453      273.453    23631.864    23631.864    1301.9313    1301.9313 
Loop time of 13.7748 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.272 ns/day, 3.826 hours/ns, 72.597 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    | 13.552     | 13.552     | 13.552     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043296   | 0.043296   | 0.043296   |   0.0 |  0.31
Output  | 8.3763e-05 | 8.3763e-05 | 8.3763e-05 |   0.0 |  0.00
Modify  | 0.15664    | 0.15664    | 0.15664    |   0.0 |  1.14
Other   |            | 0.02319    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5387.00 ave        5387 max        5387 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:      327616.0 ave      327616 max      327616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327616
Ave neighs/atom = 163.80800
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 = 272.747486085606, Press = 1.84774307305461
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8598.6263   -8598.6263   -8669.2841   -8669.2841      273.453      273.453    23631.864    23631.864    1301.9313    1301.9313 
   23000    -8599.729    -8599.729    -8670.969    -8670.969    275.70606    275.70606     23633.18     23633.18    965.96866    965.96866 
Loop time of 13.8374 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.244 ns/day, 3.844 hours/ns, 72.268 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    | 13.613     | 13.613     | 13.613     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043466   | 0.043466   | 0.043466   |   0.0 |  0.31
Output  | 8.9428e-05 | 8.9428e-05 | 8.9428e-05 |   0.0 |  0.00
Modify  | 0.15794    | 0.15794    | 0.15794    |   0.0 |  1.14
Other   |            | 0.02337    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      327872.0 ave      327872 max      327872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327872
Ave neighs/atom = 163.93600
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 = 272.832739553352, Press = -1.4288832154263
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8599.729    -8599.729    -8670.969    -8670.969    275.70606    275.70606     23633.18     23633.18    965.96866    965.96866 
   24000   -8601.0339   -8601.0339    -8670.121    -8670.121    267.37446    267.37446     23701.86     23701.86    -5186.413    -5186.413 
Loop time of 13.8768 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.226 ns/day, 3.855 hours/ns, 72.063 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    | 13.652     | 13.652     | 13.652     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043727   | 0.043727   | 0.043727   |   0.0 |  0.32
Output  | 9.4689e-05 | 9.4689e-05 | 9.4689e-05 |   0.0 |  0.00
Modify  | 0.1581     | 0.1581     | 0.1581     |   0.0 |  1.14
Other   |            | 0.02325    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5387.00 ave        5387 max        5387 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:      328170.0 ave      328170 max      328170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328170
Ave neighs/atom = 164.08500
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 = 272.899547173415, Press = -2.9422850568933
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8601.0339   -8601.0339    -8670.121    -8670.121    267.37446    267.37446     23701.86     23701.86    -5186.413    -5186.413 
   25000   -8597.6124   -8597.6124   -8667.3251   -8667.3251    269.79555    269.79555    23635.205    23635.205    454.44981    454.44981 
Loop time of 13.8298 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.247 ns/day, 3.842 hours/ns, 72.308 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    | 13.607     | 13.607     | 13.607     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043144   | 0.043144   | 0.043144   |   0.0 |  0.31
Output  | 0.00010198 | 0.00010198 | 0.00010198 |   0.0 |  0.00
Modify  | 0.1566     | 0.1566     | 0.1566     |   0.0 |  1.13
Other   |            | 0.02305    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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:      326782.0 ave      326782 max      326782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326782
Ave neighs/atom = 163.39100
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 = 272.862354393409, Press = 1.87167411911584
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8597.6124   -8597.6124   -8667.3251   -8667.3251    269.79555    269.79555    23635.205    23635.205    454.44981    454.44981 
   26000   -8601.1134   -8601.1134   -8669.3381   -8669.3381    264.03674    264.03674    23637.002    23637.002    740.35466    740.35466 
Loop time of 13.7926 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.264 ns/day, 3.831 hours/ns, 72.503 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    | 13.571     | 13.571     | 13.571     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043081   | 0.043081   | 0.043081   |   0.0 |  0.31
Output  | 0.00029872 | 0.00029872 | 0.00029872 |   0.0 |  0.00
Modify  | 0.15566    | 0.15566    | 0.15566    |   0.0 |  1.13
Other   |            | 0.0228     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5396.00 ave        5396 max        5396 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:      327950.0 ave      327950 max      327950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327950
Ave neighs/atom = 163.97500
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 = 272.881515981081, Press = 0.740016939574212
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8601.1134   -8601.1134   -8669.3381   -8669.3381    264.03674    264.03674    23637.002    23637.002    740.35466    740.35466 
   27000   -8597.8021   -8597.8021    -8668.595    -8668.595    273.97584    273.97584    23631.582    23631.582    2024.7276    2024.7276 
Loop time of 13.8045 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.259 ns/day, 3.835 hours/ns, 72.440 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    | 13.582     | 13.582     | 13.582     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043382   | 0.043382   | 0.043382   |   0.0 |  0.31
Output  | 8.9022e-05 | 8.9022e-05 | 8.9022e-05 |   0.0 |  0.00
Modify  | 0.15612    | 0.15612    | 0.15612    |   0.0 |  1.13
Other   |            | 0.02291    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5389.00 ave        5389 max        5389 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:      327896.0 ave      327896 max      327896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327896
Ave neighs/atom = 163.94800
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 = 272.873364267536, Press = 0.639253845055374
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8597.8021   -8597.8021    -8668.595    -8668.595    273.97584    273.97584    23631.582    23631.582    2024.7276    2024.7276 
   28000   -8600.5992   -8600.5992   -8669.9087   -8669.9087      268.235      268.235     23643.43     23643.43   -179.67285   -179.67285 
Loop time of 13.6987 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.307 ns/day, 3.805 hours/ns, 73.000 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    | 13.479     | 13.479     | 13.479     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042818   | 0.042818   | 0.042818   |   0.0 |  0.31
Output  | 7.7204e-05 | 7.7204e-05 | 7.7204e-05 |   0.0 |  0.00
Modify  | 0.15388    | 0.15388    | 0.15388    |   0.0 |  1.12
Other   |            | 0.02258    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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:      327930.0 ave      327930 max      327930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327930
Ave neighs/atom = 163.96500
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 = 272.776008479774, Press = -1.23325328017545
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8600.5992   -8600.5992   -8669.9087   -8669.9087      268.235      268.235     23643.43     23643.43   -179.67285   -179.67285 
   29000   -8597.7184   -8597.7184    -8668.414    -8668.414    273.59964    273.59964    23666.341    23666.341   -1604.4616   -1604.4616 
Loop time of 13.7457 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.286 ns/day, 3.818 hours/ns, 72.750 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    | 13.525     | 13.525     | 13.525     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043285   | 0.043285   | 0.043285   |   0.0 |  0.31
Output  | 8.9832e-05 | 8.9832e-05 | 8.9832e-05 |   0.0 |  0.00
Modify  | 0.15433    | 0.15433    | 0.15433    |   0.0 |  1.12
Other   |            | 0.02263    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 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:      327966.0 ave      327966 max      327966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327966
Ave neighs/atom = 163.98300
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 = 272.792859831541, Press = 0.453800425663698
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8597.7184   -8597.7184    -8668.414    -8668.414    273.59964    273.59964    23666.341    23666.341   -1604.4616   -1604.4616 
   30000   -8601.6407   -8601.6407    -8670.941    -8670.941    268.19909    268.19909    23646.495    23646.495   -969.54511   -969.54511 
Loop time of 13.3522 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.471 ns/day, 3.709 hours/ns, 74.894 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    | 13.144     | 13.144     | 13.144     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041069   | 0.041069   | 0.041069   |   0.0 |  0.31
Output  | 6.1897e-05 | 6.1897e-05 | 6.1897e-05 |   0.0 |  0.00
Modify  | 0.14605    | 0.14605    | 0.14605    |   0.0 |  1.09
Other   |            | 0.02116    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      327376.0 ave      327376 max      327376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327376
Ave neighs/atom = 163.68800
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 = 272.726920463891, Press = 0.99965798228289
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8601.6407   -8601.6407    -8670.941    -8670.941    268.19909    268.19909    23646.495    23646.495   -969.54511   -969.54511 
   31000   -8599.2597   -8599.2597   -8667.6083   -8667.6083    264.51621    264.51621    23642.469    23642.469    1179.2909    1179.2909 
Loop time of 13.3268 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.483 ns/day, 3.702 hours/ns, 75.037 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    | 13.12      | 13.12      | 13.12      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040919   | 0.040919   | 0.040919   |   0.0 |  0.31
Output  | 5.9614e-05 | 5.9614e-05 | 5.9614e-05 |   0.0 |  0.00
Modify  | 0.14452    | 0.14452    | 0.14452    |   0.0 |  1.08
Other   |            | 0.02091    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327736.0 ave      327736 max      327736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327736
Ave neighs/atom = 163.86800
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 = 272.755423413046, Press = 0.328074370522204
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8599.2597   -8599.2597   -8667.6083   -8667.6083    264.51621    264.51621    23642.469    23642.469    1179.2909    1179.2909 
   32000   -8598.4938   -8598.4938   -8669.4317   -8669.4317    274.53672    274.53672    23653.575    23653.575    -1424.945    -1424.945 
Loop time of 13.303 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.495 ns/day, 3.695 hours/ns, 75.171 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    | 13.097     | 13.097     | 13.097     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040949   | 0.040949   | 0.040949   |   0.0 |  0.31
Output  | 0.00010093 | 0.00010093 | 0.00010093 |   0.0 |  0.00
Modify  | 0.14445    | 0.14445    | 0.14445    |   0.0 |  1.09
Other   |            | 0.0209     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      327906.0 ave      327906 max      327906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327906
Ave neighs/atom = 163.95300
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 = 272.831088823702, Press = -0.819770832741259
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8598.4938   -8598.4938   -8669.4317   -8669.4317    274.53672    274.53672    23653.575    23653.575    -1424.945    -1424.945 
   33000   -8600.5361   -8600.5361   -8669.9639   -8669.9639    268.69301    268.69301    23638.313    23638.313    243.72196    243.72196 
Loop time of 13.2819 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.505 ns/day, 3.689 hours/ns, 75.290 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    | 13.075     | 13.075     | 13.075     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041058   | 0.041058   | 0.041058   |   0.0 |  0.31
Output  | 5.9889e-05 | 5.9889e-05 | 5.9889e-05 |   0.0 |  0.00
Modify  | 0.14462    | 0.14462    | 0.14462    |   0.0 |  1.09
Other   |            | 0.02082    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327338.0 ave      327338 max      327338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327338
Ave neighs/atom = 163.66900
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 = 272.911980920845, Press = 0.529482922036899
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8600.5361   -8600.5361   -8669.9639   -8669.9639    268.69301    268.69301    23638.313    23638.313    243.72196    243.72196 
   34000   -8595.4937   -8595.4937   -8668.6095   -8668.6095     282.9656     282.9656    23611.086    23611.086    4231.8146    4231.8146 
Loop time of 13.3265 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.483 ns/day, 3.702 hours/ns, 75.038 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    | 13.119     | 13.119     | 13.119     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041024   | 0.041024   | 0.041024   |   0.0 |  0.31
Output  | 6.4057e-05 | 6.4057e-05 | 6.4057e-05 |   0.0 |  0.00
Modify  | 0.1454     | 0.1454     | 0.1454     |   0.0 |  1.09
Other   |            | 0.0211     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 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:      327768.0 ave      327768 max      327768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327768
Ave neighs/atom = 163.88400
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 = 272.940881461587, Press = 0.252186797549903
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8595.4937   -8595.4937   -8668.6095   -8668.6095     282.9656     282.9656    23611.086    23611.086    4231.8146    4231.8146 
   35000   -8599.3944   -8599.3944   -8668.6546   -8668.6546    268.04413    268.04413    23633.458    23633.458    1977.6508    1977.6508 
Loop time of 13.2961 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.498 ns/day, 3.693 hours/ns, 75.210 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    | 13.088     | 13.088     | 13.088     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041162   | 0.041162   | 0.041162   |   0.0 |  0.31
Output  | 9.0672e-05 | 9.0672e-05 | 9.0672e-05 |   0.0 |  0.00
Modify  | 0.14522    | 0.14522    | 0.14522    |   0.0 |  1.09
Other   |            | 0.0211     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5393.00 ave        5393 max        5393 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:      328136.0 ave      328136 max      328136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328136
Ave neighs/atom = 164.06800
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 = 273.000016034441, Press = -1.61017694836901
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8599.3944   -8599.3944   -8668.6546   -8668.6546    268.04413    268.04413    23633.458    23633.458    1977.6508    1977.6508 
   36000   -8595.8579   -8595.8579   -8668.3297   -8668.3297    280.47309    280.47309    23679.826    23679.826   -2760.9296   -2760.9296 
Loop time of 13.2711 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.510 ns/day, 3.686 hours/ns, 75.352 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    | 13.065     | 13.065     | 13.065     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040666   | 0.040666   | 0.040666   |   0.0 |  0.31
Output  | 8.9093e-05 | 8.9093e-05 | 8.9093e-05 |   0.0 |  0.00
Modify  | 0.14456    | 0.14456    | 0.14456    |   0.0 |  1.09
Other   |            | 0.02098    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      327912.0 ave      327912 max      327912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327912
Ave neighs/atom = 163.95600
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 = 273.079083328892, Press = -2.81766173502916
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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8595.8579   -8595.8579   -8668.3297   -8668.3297    280.47309    280.47309    23679.826    23679.826   -2760.9296   -2760.9296 
   37000   -8598.7285   -8598.7285   -8668.8784   -8668.8784    271.48744    271.48744    23668.705    23668.705   -1387.6786   -1387.6786 
Loop time of 13.2617 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.515 ns/day, 3.684 hours/ns, 75.405 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    | 13.055     | 13.055     | 13.055     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0408     | 0.0408     | 0.0408     |   0.0 |  0.31
Output  | 0.00018243 | 0.00018243 | 0.00018243 |   0.0 |  0.00
Modify  | 0.14477    | 0.14477    | 0.14477    |   0.0 |  1.09
Other   |            | 0.02104    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      327390.0 ave      327390 max      327390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327390
Ave neighs/atom = 163.69500
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23646.9460614252

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0