# 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 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  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 (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_V__MO_868364924829_000
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_868364924829_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10513.917   -10513.917       -10600       -10600       333.15       333.15     27848.13     27848.13    3301.7102    3301.7102 
    1000   -10419.157   -10419.157   -10513.421   -10513.421    364.81155    364.81155     28026.59     28026.59    2397.5979    2397.5979 
Loop time of 38.5318 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.242 ns/day, 10.703 hours/ns, 25.953 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    | 38.312     | 38.312     | 38.312     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029629   | 0.029629   | 0.029629   |   0.0 |  0.08
Output  | 0.0002925  | 0.0002925  | 0.0002925  |   0.0 |  0.00
Modify  | 0.16405    | 0.16405    | 0.16405    |   0.0 |  0.43
Other   |            | 0.02594    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10419.157   -10419.157   -10513.421   -10513.421    364.81155    364.81155     28026.59     28026.59    2397.5979    2397.5979 
    2000    -10424.56    -10424.56   -10507.028   -10507.028    319.16322    319.16322    28035.399    28035.399    1973.2982    1973.2982 
Loop time of 45.2591 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.013     | 45.013     | 45.013     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03347    | 0.03347    | 0.03347    |   0.0 |  0.07
Output  | 0.00013072 | 0.00013072 | 0.00013072 |   0.0 |  0.00
Modify  | 0.1835     | 0.1835     | 0.1835     |   0.0 |  0.41
Other   |            | 0.02872    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115964.0 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -10424.56    -10424.56   -10507.028   -10507.028    319.16322    319.16322    28035.399    28035.399    1973.2982    1973.2982 
    3000   -10422.932   -10422.932   -10508.927   -10508.927    332.80842    332.80842    28060.897    28060.897    294.43818    294.43818 
Loop time of 43.1167 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.004 ns/day, 11.977 hours/ns, 23.193 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    | 42.883     | 42.883     | 42.883     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030914   | 0.030914   | 0.030914   |   0.0 |  0.07
Output  | 0.00013045 | 0.00013045 | 0.00013045 |   0.0 |  0.00
Modify  | 0.17534    | 0.17534    | 0.17534    |   0.0 |  0.41
Other   |            | 0.02716    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115960.0 ave      115960 max      115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.980000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10422.932   -10422.932   -10508.927   -10508.927    332.80842    332.80842    28060.897    28060.897    294.43818    294.43818 
    4000   -10422.441   -10422.441   -10510.702   -10510.702    341.57997    341.57997    28067.816    28067.816    471.00458    471.00458 
Loop time of 42.5177 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.032 ns/day, 11.810 hours/ns, 23.520 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    | 42.288     | 42.288     | 42.288     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030082   | 0.030082   | 0.030082   |   0.0 |  0.07
Output  | 0.0001218  | 0.0001218  | 0.0001218  |   0.0 |  0.00
Modify  | 0.17333    | 0.17333    | 0.17333    |   0.0 |  0.41
Other   |            | 0.02661    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115936.0 ave      115936 max      115936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115936
Ave neighs/atom = 57.968000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10422.441   -10422.441   -10510.702   -10510.702    341.57997    341.57997    28067.816    28067.816    471.00458    471.00458 
    5000    -10421.34    -10421.34   -10510.362   -10510.362     344.5252     344.5252    28097.533    28097.533   -1596.1615   -1596.1615 
Loop time of 39.996 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.160 ns/day, 11.110 hours/ns, 25.002 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    | 39.781     | 39.781     | 39.781     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028689   | 0.028689   | 0.028689   |   0.0 |  0.07
Output  | 5.6097e-05 | 5.6097e-05 | 5.6097e-05 |   0.0 |  0.00
Modify  | 0.16146    | 0.16146    | 0.16146    |   0.0 |  0.40
Other   |            | 0.02506    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115980.0 ave      115980 max      115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.990000
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 = 331.36166138366, Press = -1147.55080862405
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -10421.34    -10421.34   -10510.362   -10510.362     344.5252     344.5252    28097.533    28097.533   -1596.1615   -1596.1615 
    6000   -10422.796   -10422.796   -10507.489   -10507.489    327.77028    327.77028    28132.898    28132.898   -3385.3063   -3385.3063 
Loop time of 41.8234 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.618 hours/ns, 23.910 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    | 41.591     | 41.591     | 41.591     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029482   | 0.029482   | 0.029482   |   0.0 |  0.07
Output  | 9.352e-05  | 9.352e-05  | 9.352e-05  |   0.0 |  0.00
Modify  | 0.17649    | 0.17649    | 0.17649    |   0.0 |  0.42
Other   |            | 0.02604    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.259027299477, Press = -94.5543838295788
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10422.796   -10422.796   -10507.489   -10507.489    327.77028    327.77028    28132.898    28132.898   -3385.3063   -3385.3063 
    7000   -10422.876   -10422.876    -10505.74    -10505.74    320.69204    320.69204    28113.103    28113.103   -2058.9429   -2058.9429 
Loop time of 41.0661 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.104 ns/day, 11.407 hours/ns, 24.351 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    | 40.837     | 40.837     | 40.837     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029366   | 0.029366   | 0.029366   |   0.0 |  0.07
Output  | 9.839e-05  | 9.839e-05  | 9.839e-05  |   0.0 |  0.00
Modify  | 0.1741     | 0.1741     | 0.1741     |   0.0 |  0.42
Other   |            | 0.02592    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115956.0 ave      115956 max      115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978000
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 = 331.860009185179, Press = -19.3795071965139
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10422.876   -10422.876    -10505.74    -10505.74    320.69204    320.69204    28113.103    28113.103   -2058.9429   -2058.9429 
    8000   -10423.795   -10423.795    -10511.58    -10511.58    339.73763    339.73763    28096.065    28096.065   -1560.7614   -1560.7614 
Loop time of 39.2999 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.198 ns/day, 10.917 hours/ns, 25.445 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    | 39.081     | 39.081     | 39.081     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028607   | 0.028607   | 0.028607   |   0.0 |  0.07
Output  | 5.8086e-05 | 5.8086e-05 | 5.8086e-05 |   0.0 |  0.00
Modify  | 0.16504    | 0.16504    | 0.16504    |   0.0 |  0.42
Other   |            | 0.02516    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115942.0 ave      115942 max      115942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115942
Ave neighs/atom = 57.971000
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 = 331.872597712929, Press = -0.513836373332919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10423.795   -10423.795    -10511.58    -10511.58    339.73763    339.73763    28096.065    28096.065   -1560.7614   -1560.7614 
    9000   -10422.136   -10422.136   -10507.985   -10507.985    332.24305    332.24305    28082.082    28082.082   -454.40964   -454.40964 
Loop time of 42.4098 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.037 ns/day, 11.780 hours/ns, 23.579 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    | 42.174     | 42.174     | 42.174     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029992   | 0.029992   | 0.029992   |   0.0 |  0.07
Output  | 6.284e-05  | 6.284e-05  | 6.284e-05  |   0.0 |  0.00
Modify  | 0.17935    | 0.17935    | 0.17935    |   0.0 |  0.42
Other   |            | 0.02659    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115970.0 ave      115970 max      115970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115970
Ave neighs/atom = 57.985000
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 = 331.626618415085, Press = 2.12159073322398
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10422.136   -10422.136   -10507.985   -10507.985    332.24305    332.24305    28082.082    28082.082   -454.40964   -454.40964 
   10000   -10422.559   -10422.559   -10508.355   -10508.355     332.0385     332.0385    28065.615    28065.615    469.08426    469.08426 
Loop time of 40.9157 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.112 ns/day, 11.365 hours/ns, 24.440 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    | 40.687     | 40.687     | 40.687     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029448   | 0.029448   | 0.029448   |   0.0 |  0.07
Output  | 9.0835e-05 | 9.0835e-05 | 9.0835e-05 |   0.0 |  0.00
Modify  | 0.17308    | 0.17308    | 0.17308    |   0.0 |  0.42
Other   |            | 0.02592    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115960.0 ave      115960 max      115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.980000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.058517464727, Press = 1.99178417626834
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10422.559   -10422.559   -10508.355   -10508.355     332.0385     332.0385    28065.615    28065.615    469.08426    469.08426 
   11000   -10427.969   -10427.969    -10511.13    -10511.13    321.84293    321.84293    28031.169    28031.169    1703.4193    1703.4193 
Loop time of 43.1673 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.002 ns/day, 11.991 hours/ns, 23.166 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    | 42.928     | 42.928     | 42.928     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030732   | 0.030732   | 0.030732   |   0.0 |  0.07
Output  | 0.00011065 | 0.00011065 | 0.00011065 |   0.0 |  0.00
Modify  | 0.18161    | 0.18161    | 0.18161    |   0.0 |  0.42
Other   |            | 0.0272     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115958.0 ave      115958 max      115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.078586530887, Press = 5.70417766487353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10427.969   -10427.969    -10511.13    -10511.13    321.84293    321.84293    28031.169    28031.169    1703.4193    1703.4193 
   12000   -10422.095   -10422.095   -10507.189   -10507.189    329.32232    329.32232    28013.353    28013.353    3343.9168    3343.9168 
Loop time of 41.9934 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 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    | 41.76      | 41.76      | 41.76      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029926   | 0.029926   | 0.029926   |   0.0 |  0.07
Output  | 9.2296e-05 | 9.2296e-05 | 9.2296e-05 |   0.0 |  0.00
Modify  | 0.17713    | 0.17713    | 0.17713    |   0.0 |  0.42
Other   |            | 0.02657    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
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 = 331.847757208671, Press = 2.10194451717642
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10422.095   -10422.095   -10507.189   -10507.189    329.32232    329.32232    28013.353    28013.353    3343.9168    3343.9168 
   13000       -10425       -10425   -10507.391   -10507.391    318.86015    318.86015    28013.449    28013.449    3116.3852    3116.3852 
Loop time of 38.5353 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.242 ns/day, 10.704 hours/ns, 25.950 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    | 38.322     | 38.322     | 38.322     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028128   | 0.028128   | 0.028128   |   0.0 |  0.07
Output  | 9.971e-05  | 9.971e-05  | 9.971e-05  |   0.0 |  0.00
Modify  | 0.16065    | 0.16065    | 0.16065    |   0.0 |  0.42
Other   |            | 0.02466    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115964.0 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982000
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 = 331.970859713029, Press = -1.84406146223473
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000       -10425       -10425   -10507.391   -10507.391    318.86015    318.86015    28013.449    28013.449    3116.3852    3116.3852 
   14000   -10422.943   -10422.943   -10511.303   -10511.303    341.96288    341.96288    28034.557    28034.557    1753.6963    1753.6963 
Loop time of 47.7915 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.808 ns/day, 13.275 hours/ns, 20.924 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    | 47.53      | 47.53      | 47.53      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033304   | 0.033304   | 0.033304   |   0.0 |  0.07
Output  | 6.9826e-05 | 6.9826e-05 | 6.9826e-05 |   0.0 |  0.00
Modify  | 0.19668    | 0.19668    | 0.19668    |   0.0 |  0.41
Other   |            | 0.03098    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115950.0 ave      115950 max      115950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115950
Ave neighs/atom = 57.975000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.300388576949, Press = -5.0057502508896
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10422.943   -10422.943   -10511.303   -10511.303    341.96288    341.96288    28034.557    28034.557    1753.6963    1753.6963 
   15000   -10419.953   -10419.953   -10507.896   -10507.896    340.34607    340.34607    28045.216    28045.216    1450.8899    1450.8899 
Loop time of 43.0544 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.007 ns/day, 11.960 hours/ns, 23.226 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    | 42.816     | 42.816     | 42.816     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030144   | 0.030144   | 0.030144   |   0.0 |  0.07
Output  | 8.2854e-05 | 8.2854e-05 | 8.2854e-05 |   0.0 |  0.00
Modify  | 0.18196    | 0.18196    | 0.18196    |   0.0 |  0.42
Other   |            | 0.02665    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115964.0 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.399092335675, Press = -6.09582075964423
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10419.953   -10419.953   -10507.896   -10507.896    340.34607    340.34607    28045.216    28045.216    1450.8899    1450.8899 
   16000   -10424.975   -10424.975   -10509.599   -10509.599     327.5068     327.5068    28048.588    28048.588    998.39674    998.39674 
Loop time of 43.4976 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.986 ns/day, 12.083 hours/ns, 22.990 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    | 43.256     | 43.256     | 43.256     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030571   | 0.030571   | 0.030571   |   0.0 |  0.07
Output  | 9.847e-05  | 9.847e-05  | 9.847e-05  |   0.0 |  0.00
Modify  | 0.18376    | 0.18376    | 0.18376    |   0.0 |  0.42
Other   |            | 0.02701    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115964.0 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.570049063482, Press = -7.87716747139229
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10424.975   -10424.975   -10509.599   -10509.599     327.5068     327.5068    28048.588    28048.588    998.39674    998.39674 
   17000   -10419.621   -10419.621   -10506.464   -10506.464    336.09165    336.09165    28068.682    28068.682    302.07067    302.07067 
Loop time of 43.0893 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.005 ns/day, 11.969 hours/ns, 23.208 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    | 42.85      | 42.85      | 42.85      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030094   | 0.030094   | 0.030094   |   0.0 |  0.07
Output  | 0.00010023 | 0.00010023 | 0.00010023 |   0.0 |  0.00
Modify  | 0.18269    | 0.18269    | 0.18269    |   0.0 |  0.42
Other   |            | 0.02675    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115972.0 ave      115972 max      115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.841222881359, Press = -8.76597845039242
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10419.621   -10419.621   -10506.464   -10506.464    336.09165    336.09165    28068.682    28068.682    302.07067    302.07067 
   18000   -10424.066   -10424.066   -10509.654   -10509.654    331.23419    331.23419    28082.461    28082.461   -838.89372   -838.89372 
Loop time of 42.9627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.011 ns/day, 11.934 hours/ns, 23.276 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    | 42.724     | 42.724     | 42.724     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030349   | 0.030349   | 0.030349   |   0.0 |  0.07
Output  | 6.2282e-05 | 6.2282e-05 | 6.2282e-05 |   0.0 |  0.00
Modify  | 0.18189    | 0.18189    | 0.18189    |   0.0 |  0.42
Other   |            | 0.02658    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115954.0 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.917403358391, Press = -7.23661118126512
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10424.066   -10424.066   -10509.654   -10509.654    331.23419    331.23419    28082.461    28082.461   -838.89372   -838.89372 
   19000   -10419.736   -10419.736   -10506.578   -10506.578    336.08886    336.08886    28093.286    28093.286   -948.80659   -948.80659 
Loop time of 42.9623 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.011 ns/day, 11.934 hours/ns, 23.276 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    | 42.723     | 42.723     | 42.723     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030302   | 0.030302   | 0.030302   |   0.0 |  0.07
Output  | 0.00010451 | 0.00010451 | 0.00010451 |   0.0 |  0.00
Modify  | 0.18181    | 0.18181    | 0.18181    |   0.0 |  0.42
Other   |            | 0.02689    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115956.0 ave      115956 max      115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.082312987994, Press = -4.54678079024376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10419.736   -10419.736   -10506.578   -10506.578    336.08886    336.08886    28093.286    28093.286   -948.80659   -948.80659 
   20000   -10423.353   -10423.353   -10509.765   -10509.765    334.42399    334.42399     28095.24     28095.24   -1519.0931   -1519.0931 
Loop time of 44.7024 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.933 ns/day, 12.417 hours/ns, 22.370 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    | 44.456     | 44.456     | 44.456     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031163   | 0.031163   | 0.031163   |   0.0 |  0.07
Output  | 7.8244e-05 | 7.8244e-05 | 7.8244e-05 |   0.0 |  0.00
Modify  | 0.18742    | 0.18742    | 0.18742    |   0.0 |  0.42
Other   |            | 0.02755    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115950.0 ave      115950 max      115950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115950
Ave neighs/atom = 57.975000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.068883182375, Press = -3.09484339892545
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10423.353   -10423.353   -10509.765   -10509.765    334.42399    334.42399     28095.24     28095.24   -1519.0931   -1519.0931 
   21000   -10419.372   -10419.372   -10506.016   -10506.016    335.32038    335.32038    28101.266    28101.266   -1402.1263   -1402.1263 
Loop time of 48.5803 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.778 ns/day, 13.495 hours/ns, 20.584 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    | 48.312     | 48.312     | 48.312     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034042   | 0.034042   | 0.034042   |   0.0 |  0.07
Output  | 9.7916e-05 | 9.7916e-05 | 9.7916e-05 |   0.0 |  0.00
Modify  | 0.2038     | 0.2038     | 0.2038     |   0.0 |  0.42
Other   |            | 0.02993    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115976.0 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.275697840524, Press = -1.81401391532941
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10419.372   -10419.372   -10506.016   -10506.016    335.32038    335.32038    28101.266    28101.266   -1402.1263   -1402.1263 
   22000   -10422.722   -10422.722   -10509.621   -10509.621    336.31008    336.31008    28092.002    28092.002   -1196.5766   -1196.5766 
Loop time of 40.0476 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.157 ns/day, 11.124 hours/ns, 24.970 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    | 39.831     | 39.831     | 39.831     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028102   | 0.028102   | 0.028102   |   0.0 |  0.07
Output  | 6.1488e-05 | 6.1488e-05 | 6.1488e-05 |   0.0 |  0.00
Modify  | 0.16497    | 0.16497    | 0.16497    |   0.0 |  0.41
Other   |            | 0.02348    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115938.0 ave      115938 max      115938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115938
Ave neighs/atom = 57.969000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.301101818524, Press = -0.821011481666861
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10422.722   -10422.722   -10509.621   -10509.621    336.31008    336.31008    28092.002    28092.002   -1196.5766   -1196.5766 
   23000   -10423.707   -10423.707   -10508.734   -10508.734    329.06285    329.06285     28072.13     28072.13   -120.00817   -120.00817 
Loop time of 39.9069 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.165 ns/day, 11.085 hours/ns, 25.058 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    | 39.69      | 39.69      | 39.69      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027987   | 0.027987   | 0.027987   |   0.0 |  0.07
Output  | 0.0001005  | 0.0001005  | 0.0001005  |   0.0 |  0.00
Modify  | 0.165      | 0.165      | 0.165      |   0.0 |  0.41
Other   |            | 0.02333    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115954.0 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.316549055753, Press = -1.26598368577686
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10423.707   -10423.707   -10508.734   -10508.734    329.06285    329.06285     28072.13     28072.13   -120.00817   -120.00817 
   24000   -10425.042   -10425.042   -10508.095   -10508.095    321.42615    321.42615    28066.148    28066.148     215.3745     215.3745 
Loop time of 39.6593 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.179 ns/day, 11.016 hours/ns, 25.215 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    | 39.445     | 39.445     | 39.445     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027903   | 0.027903   | 0.027903   |   0.0 |  0.07
Output  | 8.9872e-05 | 8.9872e-05 | 8.9872e-05 |   0.0 |  0.00
Modify  | 0.16314    | 0.16314    | 0.16314    |   0.0 |  0.41
Other   |            | 0.02303    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115954.0 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.111412494548, Press = -1.2969080339652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10425.042   -10425.042   -10508.095   -10508.095    321.42615    321.42615    28066.148    28066.148     215.3745     215.3745 
   25000   -10422.794   -10422.794   -10508.904   -10508.904    333.25283    333.25283    28073.264    28073.264    -123.9362    -123.9362 
Loop time of 39.7926 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.171 ns/day, 11.054 hours/ns, 25.130 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    | 39.577     | 39.577     | 39.577     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027982   | 0.027982   | 0.027982   |   0.0 |  0.07
Output  | 8.8596e-05 | 8.8596e-05 | 8.8596e-05 |   0.0 |  0.00
Modify  | 0.16413    | 0.16413    | 0.16413    |   0.0 |  0.41
Other   |            | 0.02331    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115966.0 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.039488173156, Press = -1.61428420929369
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10422.794   -10422.794   -10508.904   -10508.904    333.25283    333.25283    28073.264    28073.264    -123.9362    -123.9362 
   26000   -10429.208   -10429.208   -10512.322   -10512.322    321.65816    321.65816    28072.569    28072.569   -544.25691   -544.25691 
Loop time of 39.5776 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.183 ns/day, 10.994 hours/ns, 25.267 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.365     | 39.365     | 39.365     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027753   | 0.027753   | 0.027753   |   0.0 |  0.07
Output  | 6.2228e-05 | 6.2228e-05 | 6.2228e-05 |   0.0 |  0.00
Modify  | 0.16207    | 0.16207    | 0.16207    |   0.0 |  0.41
Other   |            | 0.02286    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115964.0 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.915495791173, Press = -2.42959991213638
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10429.208   -10429.208   -10512.322   -10512.322    321.65816    321.65816    28072.569    28072.569   -544.25691   -544.25691 
   27000   -10422.069   -10422.069   -10507.797   -10507.797    331.77691    331.77691    28102.473    28102.473   -1420.8524   -1420.8524 
Loop time of 39.7839 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.172 ns/day, 11.051 hours/ns, 25.136 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    | 39.57      | 39.57      | 39.57      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027752   | 0.027752   | 0.027752   |   0.0 |  0.07
Output  | 9.0125e-05 | 9.0125e-05 | 9.0125e-05 |   0.0 |  0.00
Modify  | 0.16334    | 0.16334    | 0.16334    |   0.0 |  0.41
Other   |            | 0.02316    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115972.0 ave      115972 max      115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.819287557375, Press = -2.5571467983119
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10422.069   -10422.069   -10507.797   -10507.797    331.77691    331.77691    28102.473    28102.473   -1420.8524   -1420.8524 
   28000   -10427.735   -10427.735     -10509.3     -10509.3    315.66404    315.66404    28114.709    28114.709   -2519.8699   -2519.8699 
Loop time of 39.7502 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.174 ns/day, 11.042 hours/ns, 25.157 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    | 39.536     | 39.536     | 39.536     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027836   | 0.027836   | 0.027836   |   0.0 |  0.07
Output  | 6.6762e-05 | 6.6762e-05 | 6.6762e-05 |   0.0 |  0.00
Modify  | 0.16276    | 0.16276    | 0.16276    |   0.0 |  0.41
Other   |            | 0.02315    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115966.0 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.739038052191, Press = -1.38128001453659
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10427.735   -10427.735     -10509.3     -10509.3    315.66404    315.66404    28114.709    28114.709   -2519.8699   -2519.8699 
   29000   -10420.415   -10420.415   -10508.393   -10508.393    340.48354    340.48354    28125.376    28125.376   -2860.7722   -2860.7722 
Loop time of 39.4354 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.191 ns/day, 10.954 hours/ns, 25.358 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    | 39.224     | 39.224     | 39.224     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027608   | 0.027608   | 0.027608   |   0.0 |  0.07
Output  | 6.2165e-05 | 6.2165e-05 | 6.2165e-05 |   0.0 |  0.00
Modify  | 0.16133    | 0.16133    | 0.16133    |   0.0 |  0.41
Other   |            | 0.02272    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115966.0 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.665954445789, Press = 0.392347978425072
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10420.415   -10420.415   -10508.393   -10508.393    340.48354    340.48354    28125.376    28125.376   -2860.7722   -2860.7722 
   30000   -10419.188   -10419.188   -10507.367   -10507.367    341.26123    341.26123    28095.069    28095.069   -1118.2927   -1118.2927 
Loop time of 39.7664 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.173 ns/day, 11.046 hours/ns, 25.147 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    | 39.552     | 39.552     | 39.552     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027915   | 0.027915   | 0.027915   |   0.0 |  0.07
Output  | 9.8524e-05 | 9.8524e-05 | 9.8524e-05 |   0.0 |  0.00
Modify  | 0.16317    | 0.16317    | 0.16317    |   0.0 |  0.41
Other   |            | 0.02314    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115952.0 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.721189750929, Press = 0.284068786097566
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10419.188   -10419.188   -10507.367   -10507.367    341.26123    341.26123    28095.069    28095.069   -1118.2927   -1118.2927 
   31000   -10423.076   -10423.076   -10509.947   -10509.947    336.20009    336.20009    28077.075    28077.075   -417.70294   -417.70294 
Loop time of 39.768 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.173 ns/day, 11.047 hours/ns, 25.146 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    | 39.553     | 39.553     | 39.553     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027988   | 0.027988   | 0.027988   |   0.0 |  0.07
Output  | 6.8912e-05 | 6.8912e-05 | 6.8912e-05 |   0.0 |  0.00
Modify  | 0.16352    | 0.16352    | 0.16352    |   0.0 |  0.41
Other   |            | 0.02329    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115938.0 ave      115938 max      115938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115938
Ave neighs/atom = 57.969000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.772194941393, Press = -0.340342148701579
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10423.076   -10423.076   -10509.947   -10509.947    336.20009    336.20009    28077.075    28077.075   -417.70294   -417.70294 
   32000   -10421.608   -10421.608   -10508.943   -10508.943     337.9957     337.9957    28071.999    28071.999   -55.184966   -55.184966 
Loop time of 39.8341 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.169 ns/day, 11.065 hours/ns, 25.104 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    | 39.62      | 39.62      | 39.62      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027692   | 0.027692   | 0.027692   |   0.0 |  0.07
Output  | 5.7676e-05 | 5.7676e-05 | 5.7676e-05 |   0.0 |  0.00
Modify  | 0.16345    | 0.16345    | 0.16345    |   0.0 |  0.41
Other   |            | 0.02307    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.779890389405, Press = -0.565651012336557
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -10421.608   -10421.608   -10508.943   -10508.943     337.9957     337.9957    28071.999    28071.999   -55.184966   -55.184966 
   33000   -10420.089   -10420.089   -10505.848   -10505.848    331.89898    331.89898     28064.78     28064.78    493.24382    493.24382 
Loop time of 39.9072 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.165 ns/day, 11.085 hours/ns, 25.058 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    | 39.692     | 39.692     | 39.692     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028007   | 0.028007   | 0.028007   |   0.0 |  0.07
Output  | 8.9736e-05 | 8.9736e-05 | 8.9736e-05 |   0.0 |  0.00
Modify  | 0.164      | 0.164      | 0.164      |   0.0 |  0.41
Other   |            | 0.02324    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115976.0 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.782803141664, Press = -0.717190603887976
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10420.089   -10420.089   -10505.848   -10505.848    331.89898    331.89898     28064.78     28064.78    493.24382    493.24382 
   34000   -10423.648   -10423.648    -10509.29    -10509.29    331.44095    331.44095    28036.953    28036.953    1730.3387    1730.3387 
Loop time of 39.9769 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.161 ns/day, 11.105 hours/ns, 25.014 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    | 39.761     | 39.761     | 39.761     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028078   | 0.028078   | 0.028078   |   0.0 |  0.07
Output  | 6.0953e-05 | 6.0953e-05 | 6.0953e-05 |   0.0 |  0.00
Modify  | 0.16498    | 0.16498    | 0.16498    |   0.0 |  0.41
Other   |            | 0.02325    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115954.0 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.789933512018, Press = -0.406574631493234
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -10423.648   -10423.648    -10509.29    -10509.29    331.44095    331.44095    28036.953    28036.953    1730.3387    1730.3387 
   35000   -10421.373   -10421.373   -10510.967   -10510.967     346.7397     346.7397     28039.48     28039.48    1677.6546    1677.6546 
Loop time of 39.8751 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.076 hours/ns, 25.078 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    | 39.661     | 39.661     | 39.661     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027683   | 0.027683   | 0.027683   |   0.0 |  0.07
Output  | 5.5645e-05 | 5.5645e-05 | 5.5645e-05 |   0.0 |  0.00
Modify  | 0.16317    | 0.16317    | 0.16317    |   0.0 |  0.41
Other   |            | 0.02293    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115976.0 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.915986262942, Press = -1.44047357124745
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -10421.373   -10421.373   -10510.967   -10510.967     346.7397     346.7397     28039.48     28039.48    1677.6546    1677.6546 
   36000   -10419.661   -10419.661   -10508.215   -10508.215    342.71523    342.71523    28037.637    28037.637    1833.6661    1833.6661 
Loop time of 39.8789 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.077 hours/ns, 25.076 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    | 39.664     | 39.664     | 39.664     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027944   | 0.027944   | 0.027944   |   0.0 |  0.07
Output  | 9.1214e-05 | 9.1214e-05 | 9.1214e-05 |   0.0 |  0.00
Modify  | 0.16357    | 0.16357    | 0.16357    |   0.0 |  0.41
Other   |            | 0.02304    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115976.0 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.959034646045, Press = -2.33393633487462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -10419.661   -10419.661   -10508.215   -10508.215    342.71523    342.71523    28037.637    28037.637    1833.6661    1833.6661 
   37000   -10423.098   -10423.098   -10508.776   -10508.776    331.58532    331.58532    28043.322    28043.322    1348.5096    1348.5096 
Loop time of 39.6415 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.180 ns/day, 11.012 hours/ns, 25.226 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    | 39.429     | 39.429     | 39.429     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027597   | 0.027597   | 0.027597   |   0.0 |  0.07
Output  | 6.1887e-05 | 6.1887e-05 | 6.1887e-05 |   0.0 |  0.00
Modify  | 0.16189    | 0.16189    | 0.16189    |   0.0 |  0.41
Other   |            | 0.02288    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115954.0 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.994168023889, Press = -3.20261511839106
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -10423.098   -10423.098   -10508.776   -10508.776    331.58532    331.58532    28043.322    28043.322    1348.5096    1348.5096 
   38000   -10422.568   -10422.568   -10506.496   -10506.496    324.80788    324.80788     28065.36     28065.36     366.7083     366.7083 
Loop time of 39.8563 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.168 ns/day, 11.071 hours/ns, 25.090 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    | 39.64      | 39.64      | 39.64      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028174   | 0.028174   | 0.028174   |   0.0 |  0.07
Output  | 5.5862e-05 | 5.5862e-05 | 5.5862e-05 |   0.0 |  0.00
Modify  | 0.16473    | 0.16473    | 0.16473    |   0.0 |  0.41
Other   |            | 0.02319    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115958.0 ave      115958 max      115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.035503161125, Press = -2.80049088504757
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -10422.568   -10422.568   -10506.496   -10506.496    324.80788    324.80788     28065.36     28065.36     366.7083     366.7083 
   39000   -10423.731   -10423.731    -10511.23    -10511.23    338.63146    338.63146    28070.572    28070.572   -334.39918   -334.39918 
Loop time of 39.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.178 ns/day, 11.020 hours/ns, 25.207 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    | 39.458     | 39.458     | 39.458     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027755   | 0.027755   | 0.027755   |   0.0 |  0.07
Output  | 9.0435e-05 | 9.0435e-05 | 9.0435e-05 |   0.0 |  0.00
Modify  | 0.16279    | 0.16279    | 0.16279    |   0.0 |  0.41
Other   |            | 0.02302    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115952.0 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.081380015107, Press = -1.84136835513078
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -10423.731   -10423.731    -10511.23    -10511.23    338.63146    338.63146    28070.572    28070.572   -334.39918   -334.39918 
   40000   -10420.122   -10420.122   -10507.283   -10507.283    337.32049    337.32049    28077.986    28077.986    -303.1177    -303.1177 
Loop time of 39.8642 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.073 hours/ns, 25.085 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    | 39.649     | 39.649     | 39.649     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027868   | 0.027868   | 0.027868   |   0.0 |  0.07
Output  | 5.6469e-05 | 5.6469e-05 | 5.6469e-05 |   0.0 |  0.00
Modify  | 0.16395    | 0.16395    | 0.16395    |   0.0 |  0.41
Other   |            | 0.02322    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115976.0 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.105558913509, Press = -1.45165775800992
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -10420.122   -10420.122   -10507.283   -10507.283    337.32049    337.32049    28077.986    28077.986    -303.1177    -303.1177 
   41000   -10423.921   -10423.921   -10510.464   -10510.464    334.93075    334.93075    28087.714    28087.714    -1082.481    -1082.481 
Loop time of 41.7314 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.070 ns/day, 11.592 hours/ns, 23.963 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    | 41.504     | 41.504     | 41.504     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02933    | 0.02933    | 0.02933    |   0.0 |  0.07
Output  | 8.2369e-05 | 8.2369e-05 | 8.2369e-05 |   0.0 |  0.00
Modify  | 0.17301    | 0.17301    | 0.17301    |   0.0 |  0.41
Other   |            | 0.02485    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115966.0 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.05198081631, Press = -1.31156362054354
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -10423.921   -10423.921   -10510.464   -10510.464    334.93075    334.93075    28087.714    28087.714    -1082.481    -1082.481 
   42000   -10419.352   -10419.352    -10507.03    -10507.03    339.32054    339.32054    28115.048    28115.048   -2191.0668   -2191.0668 
Loop time of 39.7278 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.175 ns/day, 11.035 hours/ns, 25.171 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    | 39.514     | 39.514     | 39.514     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027632   | 0.027632   | 0.027632   |   0.0 |  0.07
Output  | 9.7168e-05 | 9.7168e-05 | 9.7168e-05 |   0.0 |  0.00
Modify  | 0.16275    | 0.16275    | 0.16275    |   0.0 |  0.41
Other   |            | 0.023      |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115956.0 ave      115956 max      115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.02147416452, Press = -0.862395498521372
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -10419.352   -10419.352    -10507.03    -10507.03    339.32054    339.32054    28115.048    28115.048   -2191.0668   -2191.0668 
   43000   -10422.784   -10422.784   -10508.008   -10508.008    329.82613    329.82613    28107.372    28107.372   -2026.2188   -2026.2188 
Loop time of 39.9429 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.163 ns/day, 11.095 hours/ns, 25.036 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    | 39.727     | 39.727     | 39.727     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027935   | 0.027935   | 0.027935   |   0.0 |  0.07
Output  | 5.554e-05  | 5.554e-05  | 5.554e-05  |   0.0 |  0.00
Modify  | 0.16464    | 0.16464    | 0.16464    |   0.0 |  0.41
Other   |            | 0.02321    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115952.0 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
28070.3439638678

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0