# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.523954182863236*${_u_distance}
variable latticeconst_converted equal 3.523954182863236*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52395418286324
Lattice spacing in x,y,z = 3.5239542 3.5239542 3.5239542
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239542 35.239542 35.239542)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239542 35.239542 35.239542)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43761.3548954079    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43761.3548954079/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43761.3548954079/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43761.3548954079/(1*1*${_u_distance})
variable      V0_metal equal 43761.3548954079/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43761.3548954079*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43761.3548954079 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_036303866285_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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17587.205   -17587.205   -17728.399   -17728.399       273.15       273.15    43761.355    43761.355    3446.1587    3446.1587 
    1000   -17431.701   -17431.701   -17581.607   -17581.607     290.0044     290.0044    44072.711    44072.711    444.02578    444.02578 
Loop time of 31.0655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.781 ns/day, 8.629 hours/ns, 32.190 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.589     | 30.589     | 30.589     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086101   | 0.086101   | 0.086101   |   0.0 |  0.28
Output  | 0.0003201  | 0.0003201  | 0.0003201  |   0.0 |  0.00
Modify  | 0.33393    | 0.33393    | 0.33393    |   0.0 |  1.07
Other   |            | 0.05579    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17431.701   -17431.701   -17581.607   -17581.607     290.0044     290.0044    44072.711    44072.711    444.02578    444.02578 
    2000   -17444.104   -17444.104   -17585.301   -17585.301    273.15508    273.15508    44083.349    44083.349   -350.51619   -350.51619 
Loop time of 31.0011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.787 ns/day, 8.611 hours/ns, 32.257 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    | 30.547     | 30.547     | 30.547     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072127   | 0.072127   | 0.072127   |   0.0 |  0.23
Output  | 0.00014087 | 0.00014087 | 0.00014087 |   0.0 |  0.00
Modify  | 0.3292     | 0.3292     | 0.3292     |   0.0 |  1.06
Other   |            | 0.05272    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704414.0 ave      704414 max      704414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704414
Ave neighs/atom = 176.10350
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17444.104   -17444.104   -17585.301   -17585.301    273.15508    273.15508    44083.349    44083.349   -350.51619   -350.51619 
    3000   -17439.442   -17439.442    -17583.51    -17583.51    278.70844    278.70844    44103.524    44103.524   -820.84521   -820.84521 
Loop time of 31.1044 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.640 hours/ns, 32.150 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    | 30.645     | 30.645     | 30.645     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074281   | 0.074281   | 0.074281   |   0.0 |  0.24
Output  | 0.00014136 | 0.00014136 | 0.00014136 |   0.0 |  0.00
Modify  | 0.32884    | 0.32884    | 0.32884    |   0.0 |  1.06
Other   |            | 0.05592    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704412.0 ave      704412 max      704412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704412
Ave neighs/atom = 176.10300
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17439.442   -17439.442    -17583.51    -17583.51    278.70844    278.70844    44103.524    44103.524   -820.84521   -820.84521 
    4000   -17442.515   -17442.515   -17577.748   -17577.748    261.61869    261.61869    44103.661    44103.661   -679.28955   -679.28955 
Loop time of 31.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.781 ns/day, 8.630 hours/ns, 32.186 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.613     | 30.613     | 30.613     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07245    | 0.07245    | 0.07245    |   0.0 |  0.23
Output  | 0.00014463 | 0.00014463 | 0.00014463 |   0.0 |  0.00
Modify  | 0.3305     | 0.3305     | 0.3305     |   0.0 |  1.06
Other   |            | 0.0532     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704456.0 ave      704456 max      704456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704456
Ave neighs/atom = 176.11400
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17442.515   -17442.515   -17577.748   -17577.748    261.61869    261.61869    44103.661    44103.661   -679.28955   -679.28955 
    5000   -17441.623   -17441.623   -17582.214   -17582.214    271.98281    271.98281    44104.614    44104.614   -914.49376   -914.49376 
Loop time of 31.0932 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.779 ns/day, 8.637 hours/ns, 32.161 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.631     | 30.631     | 30.631     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073221   | 0.073221   | 0.073221   |   0.0 |  0.24
Output  | 0.00010644 | 0.00010644 | 0.00010644 |   0.0 |  0.00
Modify  | 0.33274    | 0.33274    | 0.33274    |   0.0 |  1.07
Other   |            | 0.05617    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704412.0 ave      704412 max      704412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704412
Ave neighs/atom = 176.10300
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 = 275.598535071199, Press = -654.889787256297
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17441.623   -17441.623   -17582.214   -17582.214    271.98281    271.98281    44104.614    44104.614   -914.49376   -914.49376 
    6000   -17439.665   -17439.665   -17583.363   -17583.363    277.99268    277.99268    44059.731    44059.731    761.78087    761.78087 
Loop time of 31.1003 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.639 hours/ns, 32.154 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.633     | 30.633     | 30.633     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073418   | 0.073418   | 0.073418   |   0.0 |  0.24
Output  | 0.00010664 | 0.00010664 | 0.00010664 |   0.0 |  0.00
Modify  | 0.33804    | 0.33804    | 0.33804    |   0.0 |  1.09
Other   |            | 0.05532    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704356.0 ave      704356 max      704356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704356
Ave neighs/atom = 176.08900
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 = 272.834748026192, Press = -76.503548579717
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17439.665   -17439.665   -17583.363   -17583.363    277.99268    277.99268    44059.731    44059.731    761.78087    761.78087 
    7000   -17442.276   -17442.276   -17582.909   -17582.909    272.06477    272.06477    44041.923    44041.923    1402.1618    1402.1618 
Loop time of 31.0313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.784 ns/day, 8.620 hours/ns, 32.226 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    | 30.575     | 30.575     | 30.575     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070127   | 0.070127   | 0.070127   |   0.0 |  0.23
Output  | 0.00011385 | 0.00011385 | 0.00011385 |   0.0 |  0.00
Modify  | 0.33724    | 0.33724    | 0.33724    |   0.0 |  1.09
Other   |            | 0.04923    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704576.0 ave      704576 max      704576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704576
Ave neighs/atom = 176.14400
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 = 273.135344729743, Press = -18.4607303917394
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17442.276   -17442.276   -17582.909   -17582.909    272.06477    272.06477    44041.923    44041.923    1402.1618    1402.1618 
    8000   -17440.306   -17440.306   -17579.156   -17579.156    268.61504    268.61504    44056.732    44056.732    1045.8724    1045.8724 
Loop time of 30.7655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.808 ns/day, 8.546 hours/ns, 32.504 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.31      | 30.31      | 30.31      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070471   | 0.070471   | 0.070471   |   0.0 |  0.23
Output  | 0.00023385 | 0.00023385 | 0.00023385 |   0.0 |  0.00
Modify  | 0.3323     | 0.3323     | 0.3323     |   0.0 |  1.08
Other   |            | 0.05288    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704622.0 ave      704622 max      704622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704622
Ave neighs/atom = 176.15550
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 = 272.898012469035, Press = -3.7484505276974
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17440.306   -17440.306   -17579.156   -17579.156    268.61504    268.61504    44056.732    44056.732    1045.8724    1045.8724 
    9000   -17444.887   -17444.887   -17583.621   -17583.621    268.38996    268.38996    44063.539    44063.539    486.80447    486.80447 
Loop time of 31.2407 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.766 ns/day, 8.678 hours/ns, 32.010 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    | 30.773     | 30.773     | 30.773     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073012   | 0.073012   | 0.073012   |   0.0 |  0.23
Output  | 9.8901e-05 | 9.8901e-05 | 9.8901e-05 |   0.0 |  0.00
Modify  | 0.34125    | 0.34125    | 0.34125    |   0.0 |  1.09
Other   |            | 0.05363    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704640.0 ave      704640 max      704640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704640
Ave neighs/atom = 176.16000
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 = 272.631538475814, Press = 1.5434764800903
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17444.887   -17444.887   -17583.621   -17583.621    268.38996    268.38996    44063.539    44063.539    486.80447    486.80447 
   10000   -17442.632   -17442.632   -17584.182   -17584.182    273.83858    273.83858    44076.662    44076.662   -38.823467   -38.823467 
Loop time of 31.3534 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.756 ns/day, 8.709 hours/ns, 31.894 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    | 30.88      | 30.88      | 30.88      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073865   | 0.073865   | 0.073865   |   0.0 |  0.24
Output  | 0.00010784 | 0.00010784 | 0.00010784 |   0.0 |  0.00
Modify  | 0.34433    | 0.34433    | 0.34433    |   0.0 |  1.10
Other   |            | 0.05508    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704480.0 ave      704480 max      704480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704480
Ave neighs/atom = 176.12000
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 = 272.828044511223, Press = 2.86132170587045
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17442.632   -17442.632   -17584.182   -17584.182    273.83858    273.83858    44076.662    44076.662   -38.823467   -38.823467 
   11000   -17443.833   -17443.833   -17583.153   -17583.153    269.52355    269.52355    44116.841    44116.841   -1523.0183   -1523.0183 
Loop time of 31.1799 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.771 ns/day, 8.661 hours/ns, 32.072 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    | 30.697     | 30.697     | 30.697     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079032   | 0.079032   | 0.079032   |   0.0 |  0.25
Output  | 0.00010496 | 0.00010496 | 0.00010496 |   0.0 |  0.00
Modify  | 0.34411    | 0.34411    | 0.34411    |   0.0 |  1.10
Other   |            | 0.05985    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704556.0 ave      704556 max      704556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704556
Ave neighs/atom = 176.13900
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 = 272.719219810487, Press = 3.65343334301484
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17443.833   -17443.833   -17583.153   -17583.153    269.52355    269.52355    44116.841    44116.841   -1523.0183   -1523.0183 
   12000   -17442.904   -17442.904   -17579.311   -17579.311    263.88966    263.88966    44172.933    44172.933   -3414.8959   -3414.8959 
Loop time of 30.7915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.806 ns/day, 8.553 hours/ns, 32.477 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.335     | 30.335     | 30.335     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070204   | 0.070204   | 0.070204   |   0.0 |  0.23
Output  | 0.00011758 | 0.00011758 | 0.00011758 |   0.0 |  0.00
Modify  | 0.33297    | 0.33297    | 0.33297    |   0.0 |  1.08
Other   |            | 0.0531     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704360.0 ave      704360 max      704360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704360
Ave neighs/atom = 176.09000
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 = 272.679257584955, Press = -1.10202396430017
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17442.904   -17442.904   -17579.311   -17579.311    263.88966    263.88966    44172.933    44172.933   -3414.8959   -3414.8959 
   13000   -17440.979   -17440.979   -17579.996   -17579.996     268.9364     268.9364    44112.249    44112.249   -1086.5255   -1086.5255 
Loop time of 30.9109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.795 ns/day, 8.586 hours/ns, 32.351 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.451     | 30.451     | 30.451     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071042   | 0.071042   | 0.071042   |   0.0 |  0.23
Output  | 8.08e-05   | 8.08e-05   | 8.08e-05   |   0.0 |  0.00
Modify  | 0.33567    | 0.33567    | 0.33567    |   0.0 |  1.09
Other   |            | 0.05277    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704046.0 ave      704046 max      704046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704046
Ave neighs/atom = 176.01150
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 = 272.704211992226, Press = -4.62834809820523
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17440.979   -17440.979   -17579.996   -17579.996     268.9364     268.9364    44112.249    44112.249   -1086.5255   -1086.5255 
   14000   -17440.569   -17440.569   -17581.797   -17581.797    273.21534    273.21534    44093.596    44093.596   -497.40497   -497.40497 
Loop time of 31.3565 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.755 ns/day, 8.710 hours/ns, 31.891 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    | 30.861     | 30.861     | 30.861     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090345   | 0.090345   | 0.090345   |   0.0 |  0.29
Output  | 0.00010032 | 0.00010032 | 0.00010032 |   0.0 |  0.00
Modify  | 0.3465     | 0.3465     | 0.3465     |   0.0 |  1.11
Other   |            | 0.05814    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704180.0 ave      704180 max      704180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704180
Ave neighs/atom = 176.04500
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 = 272.943318640158, Press = -3.77255888316405
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17440.569   -17440.569   -17581.797   -17581.797    273.21534    273.21534    44093.596    44093.596   -497.40497   -497.40497 
   15000   -17439.127   -17439.127   -17580.637   -17580.637    273.76058    273.76058     44073.91     44073.91    366.56657    366.56657 
Loop time of 31.4436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.748 ns/day, 8.734 hours/ns, 31.803 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    | 30.965     | 30.965     | 30.965     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075208   | 0.075208   | 0.075208   |   0.0 |  0.24
Output  | 0.0002261  | 0.0002261  | 0.0002261  |   0.0 |  0.00
Modify  | 0.34616    | 0.34616    | 0.34616    |   0.0 |  1.10
Other   |            | 0.05728    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704386.0 ave      704386 max      704386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704386
Ave neighs/atom = 176.09650
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 = 273.036024500314, Press = -2.63040300724352
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17439.127   -17439.127   -17580.637   -17580.637    273.76058    273.76058     44073.91     44073.91    366.56657    366.56657 
   16000       -17444       -17444   -17584.458   -17584.458    271.72561    271.72561    44038.058    44038.058    1421.6324    1421.6324 
Loop time of 30.2973 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.416 hours/ns, 33.006 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    | 29.861     | 29.861     | 29.861     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066785   | 0.066785   | 0.066785   |   0.0 |  0.22
Output  | 0.00010817 | 0.00010817 | 0.00010817 |   0.0 |  0.00
Modify  | 0.32147    | 0.32147    | 0.32147    |   0.0 |  1.06
Other   |            | 0.04764    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704420.0 ave      704420 max      704420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704420
Ave neighs/atom = 176.10500
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 = 272.987429576017, Press = -1.94647421154888
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000       -17444       -17444   -17584.458   -17584.458    271.72561    271.72561    44038.058    44038.058    1421.6324    1421.6324 
   17000   -17442.713   -17442.713   -17582.126   -17582.126    269.70403    269.70403    44016.513    44016.513      2415.39      2415.39 
Loop time of 30.8958 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.582 hours/ns, 32.367 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    | 30.44      | 30.44      | 30.44      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069779   | 0.069779   | 0.069779   |   0.0 |  0.23
Output  | 0.00010915 | 0.00010915 | 0.00010915 |   0.0 |  0.00
Modify  | 0.33565    | 0.33565    | 0.33565    |   0.0 |  1.09
Other   |            | 0.05072    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704548.0 ave      704548 max      704548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704548
Ave neighs/atom = 176.13700
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 = 272.948316043196, Press = 1.9831544297268
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17442.713   -17442.713   -17582.126   -17582.126    269.70403    269.70403    44016.513    44016.513      2415.39      2415.39 
   18000   -17439.084   -17439.084   -17583.338   -17583.338      279.068      279.068    44064.019    44064.019    560.53174    560.53174 
Loop time of 31.0422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.623 hours/ns, 32.214 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.589     | 30.589     | 30.589     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069884   | 0.069884   | 0.069884   |   0.0 |  0.23
Output  | 0.00058422 | 0.00058422 | 0.00058422 |   0.0 |  0.00
Modify  | 0.33123    | 0.33123    | 0.33123    |   0.0 |  1.07
Other   |            | 0.05107    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704718.0 ave      704718 max      704718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704718
Ave neighs/atom = 176.17950
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 = 272.874359024291, Press = 3.21491371512195
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17439.084   -17439.084   -17583.338   -17583.338      279.068      279.068    44064.019    44064.019    560.53174    560.53174 
   19000   -17441.067   -17441.067   -17581.387   -17581.387    271.45853    271.45853    44095.066    44095.066   -507.28115   -507.28115 
Loop time of 30.8559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.800 ns/day, 8.571 hours/ns, 32.409 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    | 30.409     | 30.409     | 30.409     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068101   | 0.068101   | 0.068101   |   0.0 |  0.22
Output  | 0.00020571 | 0.00020571 | 0.00020571 |   0.0 |  0.00
Modify  | 0.32948    | 0.32948    | 0.32948    |   0.0 |  1.07
Other   |            | 0.04953    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704452.0 ave      704452 max      704452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704452
Ave neighs/atom = 176.11300
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 = 272.86478800381, Press = 1.00025956980275
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17441.067   -17441.067   -17581.387   -17581.387    271.45853    271.45853    44095.066    44095.066   -507.28115   -507.28115 
   20000   -17443.901   -17443.901   -17583.766   -17583.766    270.57882    270.57882    44095.729    44095.729   -726.86394   -726.86394 
Loop time of 30.6097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.823 ns/day, 8.503 hours/ns, 32.669 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    | 30.171     | 30.171     | 30.171     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066497   | 0.066497   | 0.066497   |   0.0 |  0.22
Output  | 0.0001958  | 0.0001958  | 0.0001958  |   0.0 |  0.00
Modify  | 0.32322    | 0.32322    | 0.32322    |   0.0 |  1.06
Other   |            | 0.04904    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704354.0 ave      704354 max      704354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704354
Ave neighs/atom = 176.08850
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 = 272.855074934349, Press = -0.225223056316911
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17443.901   -17443.901   -17583.766   -17583.766    270.57882    270.57882    44095.729    44095.729   -726.86394   -726.86394 
   21000   -17438.296   -17438.296   -17579.849   -17579.849    273.84438    273.84438    44096.765    44096.765   -401.78069   -401.78069 
Loop time of 30.2652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.855 ns/day, 8.407 hours/ns, 33.041 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    | 29.822     | 29.822     | 29.822     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069389   | 0.069389   | 0.069389   |   0.0 |  0.23
Output  | 0.00020619 | 0.00020619 | 0.00020619 |   0.0 |  0.00
Modify  | 0.32436    | 0.32436    | 0.32436    |   0.0 |  1.07
Other   |            | 0.04977    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704414.0 ave      704414 max      704414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704414
Ave neighs/atom = 176.10350
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 = 272.787167338402, Press = -1.91890628287819
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17438.296   -17438.296   -17579.849   -17579.849    273.84438    273.84438    44096.765    44096.765   -401.78069   -401.78069 
   22000   -17438.838   -17438.838   -17582.859   -17582.859    278.61924    278.61924    44075.004    44075.004    193.80888    193.80888 
Loop time of 30.6971 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.815 ns/day, 8.527 hours/ns, 32.576 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    | 30.24      | 30.24      | 30.24      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072847   | 0.072847   | 0.072847   |   0.0 |  0.24
Output  | 0.00010873 | 0.00010873 | 0.00010873 |   0.0 |  0.00
Modify  | 0.32969    | 0.32969    | 0.32969    |   0.0 |  1.07
Other   |            | 0.05413    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704288.0 ave      704288 max      704288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704288
Ave neighs/atom = 176.07200
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 = 272.836406612135, Press = -2.41111768208718
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17438.838   -17438.838   -17582.859   -17582.859    278.61924    278.61924    44075.004    44075.004    193.80888    193.80888 
   23000   -17438.216   -17438.216   -17580.832   -17580.832    275.90117    275.90117    44030.183    44030.183     2104.366     2104.366 
Loop time of 30.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.818 ns/day, 8.515 hours/ns, 32.621 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    | 30.208     | 30.208     | 30.208     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069713   | 0.069713   | 0.069713   |   0.0 |  0.23
Output  | 0.00012238 | 0.00012238 | 0.00012238 |   0.0 |  0.00
Modify  | 0.32642    | 0.32642    | 0.32642    |   0.0 |  1.06
Other   |            | 0.05028    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704522.0 ave      704522 max      704522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704522
Ave neighs/atom = 176.13050
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 = 272.892017813544, Press = -1.93093817855582
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17438.216   -17438.216   -17580.832   -17580.832    275.90117    275.90117    44030.183    44030.183     2104.366     2104.366 
   24000   -17444.401   -17444.401   -17582.914   -17582.914    267.96199    267.96199    44017.836    44017.836     2254.855     2254.855 
Loop time of 29.6702 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.242 hours/ns, 33.704 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    | 29.25      | 29.25      | 29.25      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064719   | 0.064719   | 0.064719   |   0.0 |  0.22
Output  | 0.00020292 | 0.00020292 | 0.00020292 |   0.0 |  0.00
Modify  | 0.30777    | 0.30777    | 0.30777    |   0.0 |  1.04
Other   |            | 0.0478     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704634.0 ave      704634 max      704634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704634
Ave neighs/atom = 176.15850
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 = 272.825369168153, Press = 0.418604248652335
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17444.401   -17444.401   -17582.914   -17582.914    267.96199    267.96199    44017.836    44017.836     2254.855     2254.855 
   25000   -17441.092   -17441.092   -17581.484   -17581.484    271.59785    271.59785    44064.252    44064.252    634.06023    634.06023 
Loop time of 29.8103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.898 ns/day, 8.281 hours/ns, 33.545 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    | 29.382     | 29.382     | 29.382     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066262   | 0.066262   | 0.066262   |   0.0 |  0.22
Output  | 0.00010485 | 0.00010485 | 0.00010485 |   0.0 |  0.00
Modify  | 0.31518    | 0.31518    | 0.31518    |   0.0 |  1.06
Other   |            | 0.04648    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704736.0 ave      704736 max      704736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704736
Ave neighs/atom = 176.18400
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 = 272.830291945023, Press = 0.881441956045381
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17441.092   -17441.092   -17581.484   -17581.484    271.59785    271.59785    44064.252    44064.252    634.06023    634.06023 
   26000    -17443.79    -17443.79   -17581.935   -17581.935    267.25107    267.25107    44079.579    44079.579    32.239255    32.239255 
Loop time of 30.6052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.823 ns/day, 8.501 hours/ns, 32.674 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    | 30.159     | 30.159     | 30.159     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068436   | 0.068436   | 0.068436   |   0.0 |  0.22
Output  | 0.00011129 | 0.00011129 | 0.00011129 |   0.0 |  0.00
Modify  | 0.32893    | 0.32893    | 0.32893    |   0.0 |  1.07
Other   |            | 0.04888    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704670.0 ave      704670 max      704670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704670
Ave neighs/atom = 176.16750
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 = 272.85527413456, Press = 0.0185356873454336
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17443.79    -17443.79   -17581.935   -17581.935    267.25107    267.25107    44079.579    44079.579    32.239255    32.239255 
   27000   -17437.001   -17437.001   -17580.035   -17580.035    276.71057    276.71057    44092.922    44092.922   -271.74822   -271.74822 
Loop time of 30.6756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.817 ns/day, 8.521 hours/ns, 32.599 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    | 30.23      | 30.23      | 30.23      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068861   | 0.068861   | 0.068861   |   0.0 |  0.22
Output  | 0.00010912 | 0.00010912 | 0.00010912 |   0.0 |  0.00
Modify  | 0.32797    | 0.32797    | 0.32797    |   0.0 |  1.07
Other   |            | 0.04833    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704392.0 ave      704392 max      704392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704392
Ave neighs/atom = 176.09800
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 = 272.888433137132, Press = -0.516784165033475
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17437.001   -17437.001   -17580.035   -17580.035    276.71057    276.71057    44092.922    44092.922   -271.74822   -271.74822 
   28000    -17444.07    -17444.07   -17584.871   -17584.871     272.3894     272.3894    44097.696    44097.696   -840.22015   -840.22015 
Loop time of 30.4468 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.838 ns/day, 8.457 hours/ns, 32.844 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    | 30.009     | 30.009     | 30.009     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066655   | 0.066655   | 0.066655   |   0.0 |  0.22
Output  | 0.00022675 | 0.00022675 | 0.00022675 |   0.0 |  0.00
Modify  | 0.32352    | 0.32352    | 0.32352    |   0.0 |  1.06
Other   |            | 0.04728    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704378.0 ave      704378 max      704378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704378
Ave neighs/atom = 176.09450
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 = 272.924531233609, Press = -1.47353035200586
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -17444.07    -17444.07   -17584.871   -17584.871     272.3894     272.3894    44097.696    44097.696   -840.22015   -840.22015 
   29000   -17437.759   -17437.759   -17581.284   -17581.284    277.65862    277.65862    44098.232    44098.232   -554.86268   -554.86268 
Loop time of 30.2182 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.394 hours/ns, 33.093 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    | 29.779     | 29.779     | 29.779     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06854    | 0.06854    | 0.06854    |   0.0 |  0.23
Output  | 0.00019772 | 0.00019772 | 0.00019772 |   0.0 |  0.00
Modify  | 0.32071    | 0.32071    | 0.32071    |   0.0 |  1.06
Other   |            | 0.05011    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704208.0 ave      704208 max      704208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704208
Ave neighs/atom = 176.05200
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 = 272.957741627861, Press = -2.45770756752621
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17437.759   -17437.759   -17581.284   -17581.284    277.65862    277.65862    44098.232    44098.232   -554.86268   -554.86268 
   30000   -17442.191   -17442.191   -17582.365   -17582.365    271.17595    271.17595    44060.515    44060.515     720.7137     720.7137 
Loop time of 30.4744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.814 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    | 30.028     | 30.028     | 30.028     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068833   | 0.068833   | 0.068833   |   0.0 |  0.23
Output  | 0.00014154 | 0.00014154 | 0.00014154 |   0.0 |  0.00
Modify  | 0.32684    | 0.32684    | 0.32684    |   0.0 |  1.07
Other   |            | 0.05038    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704360.0 ave      704360 max      704360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704360
Ave neighs/atom = 176.09000
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 = 273.043938663463, Press = -2.34853702991067
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17442.191   -17442.191   -17582.365   -17582.365    271.17595    271.17595    44060.515    44060.515     720.7137     720.7137 
   31000   -17438.836   -17438.836   -17579.532   -17579.532    272.18628    272.18628    44042.387    44042.387    1631.6006    1631.6006 
Loop time of 30.6545 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.819 ns/day, 8.515 hours/ns, 32.622 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    | 30.194     | 30.194     | 30.194     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071783   | 0.071783   | 0.071783   |   0.0 |  0.23
Output  | 0.00032375 | 0.00032375 | 0.00032375 |   0.0 |  0.00
Modify  | 0.33473    | 0.33473    | 0.33473    |   0.0 |  1.09
Other   |            | 0.05406    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704520.0 ave      704520 max      704520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704520
Ave neighs/atom = 176.13000
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 = 273.059175790648, Press = -1.24912604989034
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17438.836   -17438.836   -17579.532   -17579.532    272.18628    272.18628    44042.387    44042.387    1631.6006    1631.6006 
   32000   -17439.244   -17439.244   -17580.459   -17580.459    273.19008    273.19008    44036.105    44036.105    1839.7854    1839.7854 
Loop time of 30.4573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.837 ns/day, 8.460 hours/ns, 32.833 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    | 30.018     | 30.018     | 30.018     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066895   | 0.066895   | 0.066895   |   0.0 |  0.22
Output  | 0.00020747 | 0.00020747 | 0.00020747 |   0.0 |  0.00
Modify  | 0.32581    | 0.32581    | 0.32581    |   0.0 |  1.07
Other   |            | 0.04669    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704696.0 ave      704696 max      704696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704696
Ave neighs/atom = 176.17400
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 = 273.044164353194, Press = -0.227361250618033
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17439.244   -17439.244   -17580.459   -17580.459    273.19008    273.19008    44036.105    44036.105    1839.7854    1839.7854 
   33000    -17441.23    -17441.23    -17582.46    -17582.46    273.21758    273.21758    44052.864    44052.864    1054.4741    1054.4741 
Loop time of 30.3831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.844 ns/day, 8.440 hours/ns, 32.913 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    | 29.95      | 29.95      | 29.95      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066848   | 0.066848   | 0.066848   |   0.0 |  0.22
Output  | 0.00011004 | 0.00011004 | 0.00011004 |   0.0 |  0.00
Modify  | 0.3197     | 0.3197     | 0.3197     |   0.0 |  1.05
Other   |            | 0.04602    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704694.0 ave      704694 max      704694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704694
Ave neighs/atom = 176.17350
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 = 273.106094396479, Press = 0.556234347741155
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17441.23    -17441.23    -17582.46    -17582.46    273.21758    273.21758    44052.864    44052.864    1054.4741    1054.4741 
   34000   -17438.318   -17438.318   -17577.959   -17577.959    270.14598    270.14598    44087.215    44087.215    8.7279065    8.7279065 
Loop time of 29.9458 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.885 ns/day, 8.318 hours/ns, 33.394 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    | 29.523     | 29.523     | 29.523     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065091   | 0.065091   | 0.065091   |   0.0 |  0.22
Output  | 0.00010368 | 0.00010368 | 0.00010368 |   0.0 |  0.00
Modify  | 0.31371    | 0.31371    | 0.31371    |   0.0 |  1.05
Other   |            | 0.04423    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704586.0 ave      704586 max      704586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704586
Ave neighs/atom = 176.14650
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 = 273.114176008924, Press = 0.50461190158165
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17438.318   -17438.318   -17577.959   -17577.959    270.14598    270.14598    44087.215    44087.215    8.7279065    8.7279065 
   35000   -17442.428   -17442.428   -17582.241   -17582.241    270.47651    270.47651    44098.301    44098.301   -649.23558   -649.23558 
Loop time of 30.0213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.878 ns/day, 8.339 hours/ns, 33.310 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    | 29.595     | 29.595     | 29.595     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065542   | 0.065542   | 0.065542   |   0.0 |  0.22
Output  | 7.7773e-05 | 7.7773e-05 | 7.7773e-05 |   0.0 |  0.00
Modify  | 0.31634    | 0.31634    | 0.31634    |   0.0 |  1.05
Other   |            | 0.04406    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704416.0 ave      704416 max      704416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704416
Ave neighs/atom = 176.10400
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
44080.3839104771

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0