# 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 0 0) 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 0 0) to (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.002 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_001
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_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 93.9852 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.919 ns/day, 26.107 hours/ns, 10.640 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    | 93.518     | 93.518     | 93.518     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07415    | 0.07415    | 0.07415    |   0.0 |  0.08
Output  | 0.00021219 | 0.00021219 | 0.00021219 |   0.0 |  0.00
Modify  | 0.33808    | 0.33808    | 0.33808    |   0.0 |  0.36
Other   |            | 0.05519    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 101.83 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.286 hours/ns, 9.820 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    | 101.33     | 101.33     | 101.33     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076515   | 0.076515   | 0.076515   |   0.0 |  0.08
Output  | 0.00025557 | 0.00025557 | 0.00025557 |   0.0 |  0.00
Modify  | 0.36332    | 0.36332    | 0.36332    |   0.0 |  0.36
Other   |            | 0.05762    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115964 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 97.1812 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.889 ns/day, 26.995 hours/ns, 10.290 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.711     | 96.711     | 96.711     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073937   | 0.073937   | 0.073937   |   0.0 |  0.08
Output  | 0.00021163 | 0.00021163 | 0.00021163 |   0.0 |  0.00
Modify  | 0.3408     | 0.3408     | 0.3408     |   0.0 |  0.35
Other   |            | 0.05518    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115960 ave      115960 max      115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.98
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 104.21 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.829 ns/day, 28.947 hours/ns, 9.596 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    | 103.7      | 103.7      | 103.7      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078233   | 0.078233   | 0.078233   |   0.0 |  0.08
Output  | 0.00024146 | 0.00024146 | 0.00024146 |   0.0 |  0.00
Modify  | 0.37543    | 0.37543    | 0.37543    |   0.0 |  0.36
Other   |            | 0.05877    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115936 ave      115936 max      115936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115936
Ave neighs/atom = 57.968
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 104.244 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.829 ns/day, 28.957 hours/ns, 9.593 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    | 103.73     | 103.73     | 103.73     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07821    | 0.07821    | 0.07821    |   0.0 |  0.08
Output  | 0.00016822 | 0.00016822 | 0.00016822 |   0.0 |  0.00
Modify  | 0.37759    | 0.37759    | 0.37759    |   0.0 |  0.36
Other   |            | 0.05852    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115980 ave      115980 max      115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.99
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.384 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 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    | 95.899     | 95.899     | 95.899     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073433   | 0.073433   | 0.073433   |   0.0 |  0.08
Output  | 0.00016935 | 0.00016935 | 0.00016935 |   0.0 |  0.00
Modify  | 0.35635    | 0.35635    | 0.35635    |   0.0 |  0.37
Other   |            | 0.05541    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115974 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.1035 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.695 hours/ns, 10.405 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.618     | 95.618     | 95.618     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072848   | 0.072848   | 0.072848   |   0.0 |  0.08
Output  | 0.00016983 | 0.00016983 | 0.00016983 |   0.0 |  0.00
Modify  | 0.35672    | 0.35672    | 0.35672    |   0.0 |  0.37
Other   |            | 0.05526    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115956 ave      115956 max      115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.2037 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.723 hours/ns, 10.395 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    | 95.719     | 95.719     | 95.719     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073146   | 0.073146   | 0.073146   |   0.0 |  0.08
Output  | 0.00017029 | 0.00017029 | 0.00017029 |   0.0 |  0.00
Modify  | 0.35603    | 0.35603    | 0.35603    |   0.0 |  0.37
Other   |            | 0.05549    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115942 ave      115942 max      115942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115942
Ave neighs/atom = 57.971
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.4485 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.791 hours/ns, 10.368 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    | 95.964     | 95.964     | 95.964     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073239   | 0.073239   | 0.073239   |   0.0 |  0.08
Output  | 0.00019983 | 0.00019983 | 0.00019983 |   0.0 |  0.00
Modify  | 0.35598    | 0.35598    | 0.35598    |   0.0 |  0.37
Other   |            | 0.0554     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115970 ave      115970 max      115970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115970
Ave neighs/atom = 57.985
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.0708 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.686 hours/ns, 10.409 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    | 95.588     | 95.588     | 95.588     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073152   | 0.073152   | 0.073152   |   0.0 |  0.08
Output  | 0.00016927 | 0.00016927 | 0.00016927 |   0.0 |  0.00
Modify  | 0.35503    | 0.35503    | 0.35503    |   0.0 |  0.37
Other   |            | 0.05486    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115960 ave      115960 max      115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.98
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.2509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.736 hours/ns, 10.390 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    | 95.767     | 95.767     | 95.767     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073187   | 0.073187   | 0.073187   |   0.0 |  0.08
Output  | 0.00017105 | 0.00017105 | 0.00017105 |   0.0 |  0.00
Modify  | 0.35566    | 0.35566    | 0.35566    |   0.0 |  0.37
Other   |            | 0.05513    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115958 ave      115958 max      115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.3313 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.759 hours/ns, 10.381 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    | 95.84      | 95.84      | 95.84      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076781   | 0.076781   | 0.076781   |   0.0 |  0.08
Output  | 0.00016999 | 0.00016999 | 0.00016999 |   0.0 |  0.00
Modify  | 0.36037    | 0.36037    | 0.36037    |   0.0 |  0.37
Other   |            | 0.05436    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115974 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.2666 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.741 hours/ns, 10.388 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    | 95.781     | 95.781     | 95.781     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073808   | 0.073808   | 0.073808   |   0.0 |  0.08
Output  | 0.00017006 | 0.00017006 | 0.00017006 |   0.0 |  0.00
Modify  | 0.35684    | 0.35684    | 0.35684    |   0.0 |  0.37
Other   |            | 0.0544     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115964 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.5724 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.826 hours/ns, 10.355 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.087     | 96.087     | 96.087     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073158   | 0.073158   | 0.073158   |   0.0 |  0.08
Output  | 0.00020679 | 0.00020679 | 0.00020679 |   0.0 |  0.00
Modify  | 0.35685    | 0.35685    | 0.35685    |   0.0 |  0.37
Other   |            | 0.05537    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115950 ave      115950 max      115950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115950
Ave neighs/atom = 57.975
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.5905 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.831 hours/ns, 10.353 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    | 96.104     | 96.104     | 96.104     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073852   | 0.073852   | 0.073852   |   0.0 |  0.08
Output  | 0.00017055 | 0.00017055 | 0.00017055 |   0.0 |  0.00
Modify  | 0.35733    | 0.35733    | 0.35733    |   0.0 |  0.37
Other   |            | 0.05493    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115964 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.4519 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.792 hours/ns, 10.368 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.967     | 95.967     | 95.967     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073639   | 0.073639   | 0.073639   |   0.0 |  0.08
Output  | 0.00017595 | 0.00017595 | 0.00017595 |   0.0 |  0.00
Modify  | 0.35695    | 0.35695    | 0.35695    |   0.0 |  0.37
Other   |            | 0.05419    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115964 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.5232 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.812 hours/ns, 10.360 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.038     | 96.038     | 96.038     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072681   | 0.072681   | 0.072681   |   0.0 |  0.08
Output  | 0.00017078 | 0.00017078 | 0.00017078 |   0.0 |  0.00
Modify  | 0.35721    | 0.35721    | 0.35721    |   0.0 |  0.37
Other   |            | 0.05498    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115972 ave      115972 max      115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.3985 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.777 hours/ns, 10.374 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    | 95.913     | 95.913     | 95.913     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073724   | 0.073724   | 0.073724   |   0.0 |  0.08
Output  | 0.00020023 | 0.00020023 | 0.00020023 |   0.0 |  0.00
Modify  | 0.35662    | 0.35662    | 0.35662    |   0.0 |  0.37
Other   |            | 0.05465    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115954 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.6266 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.841 hours/ns, 10.349 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    | 96.141     | 96.141     | 96.141     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073334   | 0.073334   | 0.073334   |   0.0 |  0.08
Output  | 0.00017    | 0.00017    | 0.00017    |   0.0 |  0.00
Modify  | 0.35666    | 0.35666    | 0.35666    |   0.0 |  0.37
Other   |            | 0.0554     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115956 ave      115956 max      115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 97.0751 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.965 hours/ns, 10.301 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    | 96.588     | 96.588     | 96.588     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073895   | 0.073895   | 0.073895   |   0.0 |  0.08
Output  | 0.00016943 | 0.00016943 | 0.00016943 |   0.0 |  0.00
Modify  | 0.35773    | 0.35773    | 0.35773    |   0.0 |  0.37
Other   |            | 0.05538    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115950 ave      115950 max      115950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115950
Ave neighs/atom = 57.975
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 97.696 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.884 ns/day, 27.138 hours/ns, 10.236 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    | 97.205     | 97.205     | 97.205     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074686   | 0.074686   | 0.074686   |   0.0 |  0.08
Output  | 0.00017527 | 0.00017527 | 0.00017527 |   0.0 |  0.00
Modify  | 0.36095    | 0.36095    | 0.36095    |   0.0 |  0.37
Other   |            | 0.05554    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115976 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 108.841 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.794 ns/day, 30.234 hours/ns, 9.188 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    | 108.28     | 108.28     | 108.28     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079907   | 0.079907   | 0.079907   |   0.0 |  0.07
Output  | 0.00020018 | 0.00020018 | 0.00020018 |   0.0 |  0.00
Modify  | 0.42057    | 0.42057    | 0.42057    |   0.0 |  0.39
Other   |            | 0.06069    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115938 ave      115938 max      115938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115938
Ave neighs/atom = 57.969
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 107.962 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.800 ns/day, 29.989 hours/ns, 9.263 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    | 107.4      | 107.4      | 107.4      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079592   | 0.079592   | 0.079592   |   0.0 |  0.07
Output  | 0.00016592 | 0.00016592 | 0.00016592 |   0.0 |  0.00
Modify  | 0.41777    | 0.41777    | 0.41777    |   0.0 |  0.39
Other   |            | 0.06069    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115954 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.2851 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.746 hours/ns, 10.386 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    | 95.799     | 95.799     | 95.799     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072383   | 0.072383   | 0.072383   |   0.0 |  0.08
Output  | 0.0001711  | 0.0001711  | 0.0001711  |   0.0 |  0.00
Modify  | 0.35727    | 0.35727    | 0.35727    |   0.0 |  0.37
Other   |            | 0.0567     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115954 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 103.132 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.838 ns/day, 28.648 hours/ns, 9.696 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    | 102.6      | 102.6      | 102.6      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077048   | 0.077048   | 0.077048   |   0.0 |  0.07
Output  | 0.00016656 | 0.00016656 | 0.00016656 |   0.0 |  0.00
Modify  | 0.39272    | 0.39272    | 0.39272    |   0.0 |  0.38
Other   |            | 0.05846    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115966 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.528 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.813 hours/ns, 10.360 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.039     | 96.039     | 96.039     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073718   | 0.073718   | 0.073718   |   0.0 |  0.08
Output  | 0.00016921 | 0.00016921 | 0.00016921 |   0.0 |  0.00
Modify  | 0.36023    | 0.36023    | 0.36023    |   0.0 |  0.37
Other   |            | 0.05512    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115964 ave      115964 max      115964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115964
Ave neighs/atom = 57.982
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.7202 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.867 hours/ns, 10.339 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    | 96.234     | 96.234     | 96.234     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073781   | 0.073781   | 0.073781   |   0.0 |  0.08
Output  | 0.00016887 | 0.00016887 | 0.00016887 |   0.0 |  0.00
Modify  | 0.35774    | 0.35774    | 0.35774    |   0.0 |  0.37
Other   |            | 0.05485    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115972 ave      115972 max      115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.4967 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.805 hours/ns, 10.363 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    | 96.013     | 96.013     | 96.013     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073027   | 0.073027   | 0.073027   |   0.0 |  0.08
Output  | 0.00016858 | 0.00016858 | 0.00016858 |   0.0 |  0.00
Modify  | 0.35593    | 0.35593    | 0.35593    |   0.0 |  0.37
Other   |            | 0.05495    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115966 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 109.945 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.786 ns/day, 30.540 hours/ns, 9.095 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    | 109.37     | 109.37     | 109.37     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081134   | 0.081134   | 0.081134   |   0.0 |  0.07
Output  | 0.0001688  | 0.0001688  | 0.0001688  |   0.0 |  0.00
Modify  | 0.42844    | 0.42844    | 0.42844    |   0.0 |  0.39
Other   |            | 0.06103    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115966 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 101.705 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.850 ns/day, 28.251 hours/ns, 9.832 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    | 101.18     | 101.18     | 101.18     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077001   | 0.077001   | 0.077001   |   0.0 |  0.08
Output  | 0.00016868 | 0.00016868 | 0.00016868 |   0.0 |  0.00
Modify  | 0.38592    | 0.38592    | 0.38592    |   0.0 |  0.38
Other   |            | 0.05773    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115952 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.357 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.766 hours/ns, 10.378 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.871     | 95.871     | 95.871     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073743   | 0.073743   | 0.073743   |   0.0 |  0.08
Output  | 0.00017032 | 0.00017032 | 0.00017032 |   0.0 |  0.00
Modify  | 0.35735    | 0.35735    | 0.35735    |   0.0 |  0.37
Other   |            | 0.05464    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115938 ave      115938 max      115938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115938
Ave neighs/atom = 57.969
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 97.7524 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.884 ns/day, 27.153 hours/ns, 10.230 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    | 97.258     | 97.258     | 97.258     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074365   | 0.074365   | 0.074365   |   0.0 |  0.08
Output  | 0.00020739 | 0.00020739 | 0.00020739 |   0.0 |  0.00
Modify  | 0.36455    | 0.36455    | 0.36455    |   0.0 |  0.37
Other   |            | 0.05498    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115974 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.5021 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.806 hours/ns, 10.362 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.017     | 96.017     | 96.017     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073332   | 0.073332   | 0.073332   |   0.0 |  0.08
Output  | 0.00016959 | 0.00016959 | 0.00016959 |   0.0 |  0.00
Modify  | 0.35811    | 0.35811    | 0.35811    |   0.0 |  0.37
Other   |            | 0.05382    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115976 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 109.729 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.787 ns/day, 30.480 hours/ns, 9.113 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    | 109.16     | 109.16     | 109.16     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081098   | 0.081098   | 0.081098   |   0.0 |  0.07
Output  | 0.00016893 | 0.00016893 | 0.00016893 |   0.0 |  0.00
Modify  | 0.42637    | 0.42637    | 0.42637    |   0.0 |  0.39
Other   |            | 0.06045    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115954 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 111.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.777 ns/day, 30.898 hours/ns, 8.990 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    | 110.65     | 110.65     | 110.65     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082487   | 0.082487   | 0.082487   |   0.0 |  0.07
Output  | 0.00020698 | 0.00020698 | 0.00020698 |   0.0 |  0.00
Modify  | 0.43401    | 0.43401    | 0.43401    |   0.0 |  0.39
Other   |            | 0.0611     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115976 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 113.028 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.764 ns/day, 31.397 hours/ns, 8.847 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    | 112.44     | 112.44     | 112.44     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083768   | 0.083768   | 0.083768   |   0.0 |  0.07
Output  | 0.0001697  | 0.0001697  | 0.0001697  |   0.0 |  0.00
Modify  | 0.44422    | 0.44422    | 0.44422    |   0.0 |  0.39
Other   |            | 0.06229    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115976 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 109.666 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.788 ns/day, 30.463 hours/ns, 9.119 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    | 109.1      | 109.1      | 109.1      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080827   | 0.080827   | 0.080827   |   0.0 |  0.07
Output  | 0.0001706  | 0.0001706  | 0.0001706  |   0.0 |  0.00
Modify  | 0.42749    | 0.42749    | 0.42749    |   0.0 |  0.39
Other   |            | 0.06047    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115954 ave      115954 max      115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 111.356 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.776 ns/day, 30.932 hours/ns, 8.980 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.78     | 110.78     | 110.78     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081829   | 0.081829   | 0.081829   |   0.0 |  0.07
Output  | 0.0004712  | 0.0004712  | 0.0004712  |   0.0 |  0.00
Modify  | 0.43497    | 0.43497    | 0.43497    |   0.0 |  0.39
Other   |            | 0.061      |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115958 ave      115958 max      115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.787 hours/ns, 10.370 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    | 95.946     | 95.946     | 95.946     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07375    | 0.07375    | 0.07375    |   0.0 |  0.08
Output  | 0.00016992 | 0.00016992 | 0.00016992 |   0.0 |  0.00
Modify  | 0.35866    | 0.35866    | 0.35866    |   0.0 |  0.37
Other   |            | 0.05517    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115952 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.3201 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.756 hours/ns, 10.382 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.832     | 95.832     | 95.832     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073654   | 0.073654   | 0.073654   |   0.0 |  0.08
Output  | 0.00017047 | 0.00017047 | 0.00017047 |   0.0 |  0.00
Modify  | 0.35877    | 0.35877    | 0.35877    |   0.0 |  0.37
Other   |            | 0.05506    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115976 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.585 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.829 hours/ns, 10.354 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.097     | 96.097     | 96.097     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074851   | 0.074851   | 0.074851   |   0.0 |  0.08
Output  | 0.00019677 | 0.00019677 | 0.00019677 |   0.0 |  0.00
Modify  | 0.35807    | 0.35807    | 0.35807    |   0.0 |  0.37
Other   |            | 0.05513    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115966 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 96.5524 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.820 hours/ns, 10.357 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.067     | 96.067     | 96.067     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073329   | 0.073329   | 0.073329   |   0.0 |  0.08
Output  | 0.00016904 | 0.00016904 | 0.00016904 |   0.0 |  0.00
Modify  | 0.35674    | 0.35674    | 0.35674    |   0.0 |  0.37
Other   |            | 0.05496    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115956 ave      115956 max      115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 97.7954 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.883 ns/day, 27.165 hours/ns, 10.225 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    | 97.302     | 97.302     | 97.302     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073806   | 0.073806   | 0.073806   |   0.0 |  0.08
Output  | 0.00016634 | 0.00016634 | 0.00016634 |   0.0 |  0.00
Modify  | 0.36413    | 0.36413    | 0.36413    |   0.0 |  0.37
Other   |            | 0.05492    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       115952 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976
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