# 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 3.917371571063995*${_u_distance}
variable latticeconst_converted equal 3.917371571063995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737157106399
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Pt__MO_534993486058_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.200756225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.200756225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.200756225 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_534993486058_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -22938.806     -22938.806     -23080         -23080          273.15         273.15         60115.201      60115.201      2508.6897      2508.6897    
      1000  -22789.496     -22789.496     -22940.184     -22940.184      291.51711      291.51711      60599.473      60599.473      489.84657      489.84657    
Loop time of 32.1741 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.685 ns/day, 8.937 hours/ns, 31.081 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.018     | 32.018     | 32.018     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023511   | 0.023511   | 0.023511   |   0.0 |  0.07
Output  | 0.00012159 | 0.00012159 | 0.00012159 |   0.0 |  0.00
Modify  | 0.12149    | 0.12149    | 0.12149    |   0.0 |  0.38
Other   |            | 0.01107    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -22789.496     -22789.496     -22940.184     -22940.184      291.51711      291.51711      60599.473      60599.473      489.84657      489.84657    
      2000  -22797.661     -22797.661     -22943.729     -22943.729      282.57906      282.57906      60617.878      60617.878     -1031.1656     -1031.1656    
Loop time of 35.9555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.988 hours/ns, 27.812 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.803     | 35.803     | 35.803     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02247    | 0.02247    | 0.02247    |   0.0 |  0.06
Output  | 9.4477e-05 | 9.4477e-05 | 9.4477e-05 |   0.0 |  0.00
Modify  | 0.11903    | 0.11903    | 0.11903    |   0.0 |  0.33
Other   |            | 0.0106     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311980 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -22797.661     -22797.661     -22943.729     -22943.729      282.57906      282.57906      60617.878      60617.878     -1031.1656     -1031.1656    
      3000  -22798.999     -22798.999     -22943.632     -22943.632      279.80238      279.80238      60631.018      60631.018     -1688.4898     -1688.4898    
Loop time of 35.9415 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.984 hours/ns, 27.823 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.788     | 35.788     | 35.788     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022717   | 0.022717   | 0.022717   |   0.0 |  0.06
Output  | 8.2525e-05 | 8.2525e-05 | 8.2525e-05 |   0.0 |  0.00
Modify  | 0.11933    | 0.11933    | 0.11933    |   0.0 |  0.33
Other   |            | 0.01103    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -22798.999     -22798.999     -22943.632     -22943.632      279.80238      279.80238      60631.018      60631.018     -1688.4898     -1688.4898    
      4000  -22794.726     -22794.726     -22942.034     -22942.034      284.97901      284.97901      60545.098      60545.098      2878.1285      2878.1285    
Loop time of 35.7275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.418 ns/day, 9.924 hours/ns, 27.990 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.578     | 35.578     | 35.578     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021722   | 0.021722   | 0.021722   |   0.0 |  0.06
Output  | 0.00010104 | 0.00010104 | 0.00010104 |   0.0 |  0.00
Modify  | 0.11767    | 0.11767    | 0.11767    |   0.0 |  0.33
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -22794.726     -22794.726     -22942.034     -22942.034      284.97901      284.97901      60545.098      60545.098      2878.1285      2878.1285    
      5000  -22799.179     -22799.179     -22938.983     -22938.983      270.461        270.461        60605.748      60605.748      69.247515      69.247515    
Loop time of 35.9082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.975 hours/ns, 27.849 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.755     | 35.755     | 35.755     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022459   | 0.022459   | 0.022459   |   0.0 |  0.06
Output  | 4.5204e-05 | 4.5204e-05 | 4.5204e-05 |   0.0 |  0.00
Modify  | 0.11916    | 0.11916    | 0.11916    |   0.0 |  0.33
Other   |            | 0.01166    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 275.945521795033, Press = 131.89677206937
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -22799.179     -22799.179     -22938.983     -22938.983      270.461        270.461        60605.748      60605.748      69.247515      69.247515    
      6000  -22798.385     -22798.385     -22940.749     -22940.749      275.41297      275.41297      60617.017      60617.017     -588.31445     -588.31445    
Loop time of 35.9479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.986 hours/ns, 27.818 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.79      | 35.79      | 35.79      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022913   | 0.022913   | 0.022913   |   0.0 |  0.06
Output  | 5.7788e-05 | 5.7788e-05 | 5.7788e-05 |   0.0 |  0.00
Modify  | 0.12377    | 0.12377    | 0.12377    |   0.0 |  0.34
Other   |            | 0.01087    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.532538318127, Press = 11.9032939219102
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -22798.385     -22798.385     -22940.749     -22940.749      275.41297      275.41297      60617.017      60617.017     -588.31445     -588.31445    
      7000  -22796.9       -22796.9       -22936.969     -22936.969      270.97172      270.97172      60582.704      60582.704      1460.3471      1460.3471    
Loop time of 35.7835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.940 hours/ns, 27.946 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.63      | 35.63      | 35.63      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021558   | 0.021558   | 0.021558   |   0.0 |  0.06
Output  | 5.5424e-05 | 5.5424e-05 | 5.5424e-05 |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.34
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.027414982405, Press = 16.8216980512035
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -22796.9       -22796.9       -22936.969     -22936.969      270.97172      270.97172      60582.704      60582.704      1460.3471      1460.3471    
      8000  -22797.826     -22797.826     -22937.808     -22937.808      270.80583      270.80583      60621.234      60621.234     -312.39406     -312.39406    
Loop time of 35.7786 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.938 hours/ns, 27.950 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.625     | 35.625     | 35.625     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021583   | 0.021583   | 0.021583   |   0.0 |  0.06
Output  | 7.2636e-05 | 7.2636e-05 | 7.2636e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.34
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311970 ave      311970 max      311970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311970
Ave neighs/atom = 77.9925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.352303533151, Press = -0.0165826140346378
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -22797.826     -22797.826     -22937.808     -22937.808      270.80583      270.80583      60621.234      60621.234     -312.39406     -312.39406    
      9000  -22801.061     -22801.061     -22941.336     -22941.336      271.37237      271.37237      60609.338      60609.338     -316.34084     -316.34084    
Loop time of 36.1883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.388 ns/day, 10.052 hours/ns, 27.633 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.033     | 36.033     | 36.033     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022165   | 0.022165   | 0.022165   |   0.0 |  0.06
Output  | 4.3682e-05 | 4.3682e-05 | 4.3682e-05 |   0.0 |  0.00
Modify  | 0.12306    | 0.12306    | 0.12306    |   0.0 |  0.34
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.989590354352, Press = 13.8872115327723
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -22801.061     -22801.061     -22941.336     -22941.336      271.37237      271.37237      60609.338      60609.338     -316.34084     -316.34084    
     10000  -22795.713     -22795.713     -22935.439     -22935.439      270.3097       270.3097       60664.137      60664.137     -2085.7079     -2085.7079    
Loop time of 36.4673 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.369 ns/day, 10.130 hours/ns, 27.422 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.31      | 36.31      | 36.31      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02225    | 0.02225    | 0.02225    |   0.0 |  0.06
Output  | 4.7599e-05 | 4.7599e-05 | 4.7599e-05 |   0.0 |  0.00
Modify  | 0.12419    | 0.12419    | 0.12419    |   0.0 |  0.34
Other   |            | 0.01062    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311974 ave      311974 max      311974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311974
Ave neighs/atom = 77.9935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.998498096246, Press = 2.08841126402554
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -22795.713     -22795.713     -22935.439     -22935.439      270.3097       270.3097       60664.137      60664.137     -2085.7079     -2085.7079    
     11000  -22804.195     -22804.195     -22943.267     -22943.267      269.04346      269.04346      60605.468      60605.468     -380.70535     -380.70535    
Loop time of 36.5325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.365 ns/day, 10.148 hours/ns, 27.373 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.376     | 36.376     | 36.376     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022099   | 0.022099   | 0.022099   |   0.0 |  0.06
Output  | 0.00012094 | 0.00012094 | 0.00012094 |   0.0 |  0.00
Modify  | 0.12394    | 0.12394    | 0.12394    |   0.0 |  0.34
Other   |            | 0.01056    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.80283537352, Press = -1.61724276379452
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -22804.195     -22804.195     -22943.267     -22943.267      269.04346      269.04346      60605.468      60605.468     -380.70535     -380.70535    
     12000  -22799.916     -22799.916     -22938.619     -22938.619      268.33075      268.33075      60580.525      60580.525      1426.9954      1426.9954    
Loop time of 36.5011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.367 ns/day, 10.139 hours/ns, 27.396 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.345     | 36.345     | 36.345     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022144   | 0.022144   | 0.022144   |   0.0 |  0.06
Output  | 2.9715e-05 | 2.9715e-05 | 2.9715e-05 |   0.0 |  0.00
Modify  | 0.12388    | 0.12388    | 0.12388    |   0.0 |  0.34
Other   |            | 0.01046    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.812840537307, Press = -0.386289773634557
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -22799.916     -22799.916     -22938.619     -22938.619      268.33075      268.33075      60580.525      60580.525      1426.9954      1426.9954    
     13000  -22799.099     -22799.099     -22941.518     -22941.518      275.51904      275.51904      60590.703      60590.703      567.83222      567.83222    
Loop time of 36.3068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.380 ns/day, 10.085 hours/ns, 27.543 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.151     | 36.151     | 36.151     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022102   | 0.022102   | 0.022102   |   0.0 |  0.06
Output  | 4.1247e-05 | 4.1247e-05 | 4.1247e-05 |   0.0 |  0.00
Modify  | 0.12294    | 0.12294    | 0.12294    |   0.0 |  0.34
Other   |            | 0.01044    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311988 ave      311988 max      311988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311988
Ave neighs/atom = 77.997
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.863169926096, Press = -0.266371175960308
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -22799.099     -22799.099     -22941.518     -22941.518      275.51904      275.51904      60590.703      60590.703      567.83222      567.83222    
     14000  -22794.598     -22794.598     -22939.184     -22939.184      279.71107      279.71107      60568.155      60568.155      2049.3095      2049.3095    
Loop time of 36.2335 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.065 hours/ns, 27.599 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.078     | 36.078     | 36.078     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02194    | 0.02194    | 0.02194    |   0.0 |  0.06
Output  | 3.7149e-05 | 3.7149e-05 | 3.7149e-05 |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.34
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311974 ave      311974 max      311974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311974
Ave neighs/atom = 77.9935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.108603026454, Press = 2.64829006604915
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -22794.598     -22794.598     -22939.184     -22939.184      279.71107      279.71107      60568.155      60568.155      2049.3095      2049.3095    
     15000  -22798.449     -22798.449     -22939.495     -22939.495      272.86218      272.86218      60612.918      60612.918     -157.2807      -157.2807     
Loop time of 36.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.121 hours/ns, 27.445 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.281     | 36.281     | 36.281     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022189   | 0.022189   | 0.022189   |   0.0 |  0.06
Output  | 4.3171e-05 | 4.3171e-05 | 4.3171e-05 |   0.0 |  0.00
Modify  | 0.12369    | 0.12369    | 0.12369    |   0.0 |  0.34
Other   |            | 0.01048    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311980 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.090713875965, Press = 4.21754596361593
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -22798.449     -22798.449     -22939.495     -22939.495      272.86218      272.86218      60612.918      60612.918     -157.2807      -157.2807     
     16000  -22799.502     -22799.502     -22939.428     -22939.428      270.69631      270.69631      60631.022      60631.022     -1131.5391     -1131.5391    
Loop time of 36.3572 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.376 ns/day, 10.099 hours/ns, 27.505 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.201     | 36.201     | 36.201     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022038   | 0.022038   | 0.022038   |   0.0 |  0.06
Output  | 3.9755e-05 | 3.9755e-05 | 3.9755e-05 |   0.0 |  0.00
Modify  | 0.124      | 0.124      | 0.124      |   0.0 |  0.34
Other   |            | 0.01046    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.034690293738, Press = 1.13510071570796
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -22799.502     -22799.502     -22939.428     -22939.428      270.69631      270.69631      60631.022      60631.022     -1131.5391     -1131.5391    
     17000  -22799.776     -22799.776     -22942.199     -22942.199      275.52658      275.52658      60643.946      60643.946     -2062.5876     -2062.5876    
Loop time of 36.5089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.367 ns/day, 10.141 hours/ns, 27.391 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.352     | 36.352     | 36.352     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022254   | 0.022254   | 0.022254   |   0.0 |  0.06
Output  | 2.9305e-05 | 2.9305e-05 | 2.9305e-05 |   0.0 |  0.00
Modify  | 0.12433    | 0.12433    | 0.12433    |   0.0 |  0.34
Other   |            | 0.01049    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311978 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.9945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.957207941737, Press = -0.419635613371433
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -22799.776     -22799.776     -22942.199     -22942.199      275.52658      275.52658      60643.946      60643.946     -2062.5876     -2062.5876    
     18000  -22797.638     -22797.638     -22937.422     -22937.422      270.42301      270.42301      60593.526      60593.526      903.487        903.487      
Loop time of 36.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.355 ns/day, 10.191 hours/ns, 27.257 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.53      | 36.53      | 36.53      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022459   | 0.022459   | 0.022459   |   0.0 |  0.06
Output  | 4.1828e-05 | 4.1828e-05 | 4.1828e-05 |   0.0 |  0.00
Modify  | 0.12456    | 0.12456    | 0.12456    |   0.0 |  0.34
Other   |            | 0.01059    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.923876033899, Press = -0.148601079408591
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -22797.638     -22797.638     -22937.422     -22937.422      270.42301      270.42301      60593.526      60593.526      903.487        903.487      
     19000  -22800.856     -22800.856     -22940.769     -22940.769      270.67092      270.67092      60573.783      60573.783      1429.7282      1429.7282    
Loop time of 36.7448 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.207 hours/ns, 27.215 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.587     | 36.587     | 36.587     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022394   | 0.022394   | 0.022394   |   0.0 |  0.06
Output  | 2.9084e-05 | 2.9084e-05 | 2.9084e-05 |   0.0 |  0.00
Modify  | 0.125      | 0.125      | 0.125      |   0.0 |  0.34
Other   |            | 0.01053    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.820069966082, Press = 3.56959930890029
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -22800.856     -22800.856     -22940.769     -22940.769      270.67092      270.67092      60573.783      60573.783      1429.7282      1429.7282    
     20000  -22801.573     -22801.573     -22939.345     -22939.345      266.52938      266.52938      60643.94       60643.94      -1718.7511     -1718.7511    
Loop time of 36.7686 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.197 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.61      | 36.61      | 36.61      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022281   | 0.022281   | 0.022281   |   0.0 |  0.06
Output  | 4.275e-05  | 4.275e-05  | 4.275e-05  |   0.0 |  0.00
Modify  | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.34
Other   |            | 0.01057    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311974 ave      311974 max      311974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311974
Ave neighs/atom = 77.9935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.840847354144, Press = 1.15491568021991
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -22801.573     -22801.573     -22939.345     -22939.345      266.52938      266.52938      60643.94       60643.94      -1718.7511     -1718.7511    
     21000  -22798.599     -22798.599     -22939.879     -22939.879      273.31511      273.31511      60613.716      60613.716     -366.42155     -366.42155    
Loop time of 36.7802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.349 ns/day, 10.217 hours/ns, 27.189 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.623     | 36.623     | 36.623     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022334   | 0.022334   | 0.022334   |   0.0 |  0.06
Output  | 4.0836e-05 | 4.0836e-05 | 4.0836e-05 |   0.0 |  0.00
Modify  | 0.12466    | 0.12466    | 0.12466    |   0.0 |  0.34
Other   |            | 0.01056    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.791351380498, Press = 1.77957423313257
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -22798.599     -22798.599     -22939.879     -22939.879      273.31511      273.31511      60613.716      60613.716     -366.42155     -366.42155    
     22000  -22799.812     -22799.812     -22940.261     -22940.261      271.70743      271.70743      60624.596      60624.596     -952.89872     -952.89872    
Loop time of 36.8144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.347 ns/day, 10.226 hours/ns, 27.163 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.657     | 36.657     | 36.657     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022297   | 0.022297   | 0.022297   |   0.0 |  0.06
Output  | 2.9416e-05 | 2.9416e-05 | 2.9416e-05 |   0.0 |  0.00
Modify  | 0.12475    | 0.12475    | 0.12475    |   0.0 |  0.34
Other   |            | 0.01057    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.836520676854, Press = 0.934139070537525
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -22799.812     -22799.812     -22940.261     -22940.261      271.70743      271.70743      60624.596      60624.596     -952.89872     -952.89872    
     23000  -22798.115     -22798.115     -22939.357     -22939.357      273.24099      273.24099      60623.51       60623.51      -703.2121      -703.2121     
Loop time of 36.8222 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.346 ns/day, 10.228 hours/ns, 27.158 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.664     | 36.664     | 36.664     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022398   | 0.022398   | 0.022398   |   0.0 |  0.06
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.12555    | 0.12555    | 0.12555    |   0.0 |  0.34
Other   |            | 0.01058    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.883235082816, Press = -0.361119284778915
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -22798.115     -22798.115     -22939.357     -22939.357      273.24099      273.24099      60623.51       60623.51      -703.2121      -703.2121     
     24000  -22793.5       -22793.5       -22934.377     -22934.377      272.53597      272.53597      60649.689      60649.689     -1233.4841     -1233.4841    
Loop time of 36.7993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.348 ns/day, 10.222 hours/ns, 27.174 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.641     | 36.641     | 36.641     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022353   | 0.022353   | 0.022353   |   0.0 |  0.06
Output  | 3.3242e-05 | 3.3242e-05 | 3.3242e-05 |   0.0 |  0.00
Modify  | 0.12489    | 0.12489    | 0.12489    |   0.0 |  0.34
Other   |            | 0.01057    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311988 ave      311988 max      311988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311988
Ave neighs/atom = 77.997
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.9712552807, Press = -0.489806171582009
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -22793.5       -22793.5       -22934.377     -22934.377      272.53597      272.53597      60649.689      60649.689     -1233.4841     -1233.4841    
     25000  -22802.575     -22802.575     -22942.569     -22942.569      270.82806      270.82806      60566.032      60566.032      1464.9359      1464.9359    
Loop time of 36.7366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.352 ns/day, 10.205 hours/ns, 27.221 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.579     | 36.579     | 36.579     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022328   | 0.022328   | 0.022328   |   0.0 |  0.06
Output  | 5.7208e-05 | 5.7208e-05 | 5.7208e-05 |   0.0 |  0.00
Modify  | 0.12482    | 0.12482    | 0.12482    |   0.0 |  0.34
Other   |            | 0.01054    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.964821131415, Press = -0.206512957575267
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -22802.575     -22802.575     -22942.569     -22942.569      270.82806      270.82806      60566.032      60566.032      1464.9359      1464.9359    
     26000  -22798.926     -22798.926     -22937.755     -22937.755      268.57265      268.57265      60573.611      60573.611      1800.7417      1800.7417    
Loop time of 36.7675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.198 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.61      | 36.61      | 36.61      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022331   | 0.022331   | 0.022331   |   0.0 |  0.06
Output  | 5.1196e-05 | 5.1196e-05 | 5.1196e-05 |   0.0 |  0.00
Modify  | 0.12495    | 0.12495    | 0.12495    |   0.0 |  0.34
Other   |            | 0.01057    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.982614877647, Press = 1.41200107785363
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -22798.926     -22798.926     -22937.755     -22937.755      268.57265      268.57265      60573.611      60573.611      1800.7417      1800.7417    
     27000  -22800.011     -22800.011     -22941.163     -22941.163      273.06952      273.06952      60620.935      60620.935     -750.42978     -750.42978    
Loop time of 36.7108 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.197 hours/ns, 27.240 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.554     | 36.554     | 36.554     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022207   | 0.022207   | 0.022207   |   0.0 |  0.06
Output  | 3.2942e-05 | 3.2942e-05 | 3.2942e-05 |   0.0 |  0.00
Modify  | 0.12417    | 0.12417    | 0.12417    |   0.0 |  0.34
Other   |            | 0.01054    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.99030444638, Press = -0.576597855287788
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -22800.011     -22800.011     -22941.163     -22941.163      273.06952      273.06952      60620.935      60620.935     -750.42978     -750.42978    
     28000  -22795.988     -22795.988     -22939.027     -22939.027      276.71742      276.71742      60662.737      60662.737     -2521.3327     -2521.3327    
Loop time of 36.6776 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.356 ns/day, 10.188 hours/ns, 27.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.52      | 36.52      | 36.52      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02251    | 0.02251    | 0.02251    |   0.0 |  0.06
Output  | 5.359e-05  | 5.359e-05  | 5.359e-05  |   0.0 |  0.00
Modify  | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.34
Other   |            | 0.01056    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.970693048013, Press = 0.483482638138595
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -22795.988     -22795.988     -22939.027     -22939.027      276.71742      276.71742      60662.737      60662.737     -2521.3327     -2521.3327    
     29000  -22803.603     -22803.603     -22938.982     -22938.982      261.90022      261.90022      60599.856      60599.856      369.66145      369.66145    
Loop time of 36.5124 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.142 hours/ns, 27.388 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.356     | 36.356     | 36.356     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022161   | 0.022161   | 0.022161   |   0.0 |  0.06
Output  | 3.7961e-05 | 3.7961e-05 | 3.7961e-05 |   0.0 |  0.00
Modify  | 0.12366    | 0.12366    | 0.12366    |   0.0 |  0.34
Other   |            | 0.01051    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311970 ave      311970 max      311970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311970
Ave neighs/atom = 77.9925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.937305584266, Press = -0.729665053580351
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -22803.603     -22803.603     -22938.982     -22938.982      261.90022      261.90022      60599.856      60599.856      369.66145      369.66145    
     30000  -22795.532     -22795.532     -22940.559     -22940.559      280.56364      280.56364      60624.815      60624.815     -954.70038     -954.70038    
Loop time of 36.2239 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.062 hours/ns, 27.606 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.069     | 36.069     | 36.069     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02201    | 0.02201    | 0.02201    |   0.0 |  0.06
Output  | 3.3512e-05 | 3.3512e-05 | 3.3512e-05 |   0.0 |  0.00
Modify  | 0.12286    | 0.12286    | 0.12286    |   0.0 |  0.34
Other   |            | 0.01044    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.889661367442, Press = 0.0119361706989012
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -22795.532     -22795.532     -22940.559     -22940.559      280.56364      280.56364      60624.815      60624.815     -954.70038     -954.70038    
     31000  -22801.779     -22801.779     -22941.513     -22941.513      270.32533      270.32533      60574.391      60574.391      1228.0894      1228.0894    
Loop time of 36.0881 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.394 ns/day, 10.024 hours/ns, 27.710 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.933     | 35.933     | 35.933     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021935   | 0.021935   | 0.021935   |   0.0 |  0.06
Output  | 5.0144e-05 | 5.0144e-05 | 5.0144e-05 |   0.0 |  0.00
Modify  | 0.12297    | 0.12297    | 0.12297    |   0.0 |  0.34
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.861818751856, Press = -0.672793463967783
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -22801.779     -22801.779     -22941.513     -22941.513      270.32533      270.32533      60574.391      60574.391      1228.0894      1228.0894    
     32000  -22796.87      -22796.87      -22938.6       -22938.6        274.18586      274.18586      60589.673      60589.673      906.5612       906.5612     
Loop time of 36.1246 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.035 hours/ns, 27.682 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.97      | 35.97      | 35.97      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021984   | 0.021984   | 0.021984   |   0.0 |  0.06
Output  | 3.3062e-05 | 3.3062e-05 | 3.3062e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.34
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311976 ave      311976 max      311976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311976
Ave neighs/atom = 77.994
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.899456585084, Press = 0.303366754798936
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -22796.87      -22796.87      -22938.6       -22938.6        274.18586      274.18586      60589.673      60589.673      906.5612       906.5612     
     33000  -22796.758     -22796.758     -22939.098     -22939.098      275.36566      275.36566      60550.202      60550.202      2750.1126      2750.1126    
Loop time of 36.1244 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.035 hours/ns, 27.682 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    | 35.97      | 35.97      | 35.97      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021903   | 0.021903   | 0.021903   |   0.0 |  0.06
Output  | 5.4051e-05 | 5.4051e-05 | 5.4051e-05 |   0.0 |  0.00
Modify  | 0.12224    | 0.12224    | 0.12224    |   0.0 |  0.34
Other   |            | 0.01043    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311980 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.925336228005, Press = 2.46548805415805
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -22796.758     -22796.758     -22939.098     -22939.098      275.36566      275.36566      60550.202      60550.202      2750.1126      2750.1126    
     34000  -22798.902     -22798.902     -22937.925     -22937.925      268.94935      268.94935      60600.804      60600.804      456.87858      456.87858    
Loop time of 36.1276 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.035 hours/ns, 27.680 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    | 35.973     | 35.973     | 35.973     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021907   | 0.021907   | 0.021907   |   0.0 |  0.06
Output  | 4.1137e-05 | 4.1137e-05 | 4.1137e-05 |   0.0 |  0.00
Modify  | 0.12254    | 0.12254    | 0.12254    |   0.0 |  0.34
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.947677767441, Press = 0.822446602275247
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -22798.902     -22798.902     -22937.925     -22937.925      268.94935      268.94935      60600.804      60600.804      456.87858      456.87858    
     35000  -22796.617     -22796.617     -22941.519     -22941.519      280.32253      280.32253      60598.475      60598.475      194.48227      194.48227    
Loop time of 36.1481 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.390 ns/day, 10.041 hours/ns, 27.664 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    | 35.993     | 35.993     | 35.993     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021888   | 0.021888   | 0.021888   |   0.0 |  0.06
Output  | 3.257e-05  | 3.257e-05  | 3.257e-05  |   0.0 |  0.00
Modify  | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.34
Other   |            | 0.01044    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.973889988481, Press = 0.744940403850846
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -22796.617     -22796.617     -22941.519     -22941.519      280.32253      280.32253      60598.475      60598.475      194.48227      194.48227    
     36000  -22796.454     -22796.454     -22937.365     -22937.365      272.60265      272.60265      60621.055      60621.055     -290.20931     -290.20931    
Loop time of 36.0857 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.394 ns/day, 10.024 hours/ns, 27.712 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    | 35.931     | 35.931     | 35.931     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02191    | 0.02191    | 0.02191    |   0.0 |  0.06
Output  | 5.0485e-05 | 5.0485e-05 | 5.0485e-05 |   0.0 |  0.00
Modify  | 0.12214    | 0.12214    | 0.12214    |   0.0 |  0.34
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311980 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.961368203538, Press = -0.891720099374033
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -22796.454     -22796.454     -22937.365     -22937.365      272.60265      272.60265      60621.055      60621.055     -290.20931     -290.20931    
     37000  -22796.275     -22796.275     -22937.407     -22937.407      273.02904      273.02904      60611.942      60611.942      57.860377      57.860377    
Loop time of 36.1068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.393 ns/day, 10.030 hours/ns, 27.696 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    | 35.952     | 35.952     | 35.952     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022012   | 0.022012   | 0.022012   |   0.0 |  0.06
Output  | 3.2951e-05 | 3.2951e-05 | 3.2951e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.34
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.953659307433, Press = 0.529095129208615
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -22796.275     -22796.275     -22937.407     -22937.407      273.02904      273.02904      60611.942      60611.942      57.860377      57.860377    
     38000  -22802.045     -22802.045     -22942.417     -22942.417      271.55888      271.55888      60585.151      60585.151      683.9636       683.9636     
Loop time of 36.1626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.389 ns/day, 10.045 hours/ns, 27.653 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    | 36.008     | 36.008     | 36.008     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021976   | 0.021976   | 0.021976   |   0.0 |  0.06
Output  | 7.3388e-05 | 7.3388e-05 | 7.3388e-05 |   0.0 |  0.00
Modify  | 0.12259    | 0.12259    | 0.12259    |   0.0 |  0.34
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.968927247257, Press = -0.362996723471375
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -22802.045     -22802.045     -22942.417     -22942.417      271.55888      271.55888      60585.151      60585.151      683.9636       683.9636     
     39000  -22795.947     -22795.947     -22939.937     -22939.937      278.55913      278.55913      60583.908      60583.908      1063.754       1063.754     
Loop time of 36.1283 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.391 ns/day, 10.036 hours/ns, 27.679 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    | 35.974     | 35.974     | 35.974     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021991   | 0.021991   | 0.021991   |   0.0 |  0.06
Output  | 4.0005e-05 | 4.0005e-05 | 4.0005e-05 |   0.0 |  0.00
Modify  | 0.1223     | 0.1223     | 0.1223     |   0.0 |  0.34
Other   |            | 0.01043    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311988 ave      311988 max      311988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311988
Ave neighs/atom = 77.997
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.925131540557, Press = 0.643176737371491
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -22795.947     -22795.947     -22939.937     -22939.937      278.55913      278.55913      60583.908      60583.908      1063.754       1063.754     
     40000  -22798.987     -22798.987     -22938.642     -22938.642      270.17275      270.17275      60644.46       60644.46      -1638.1378     -1638.1378    
Loop time of 36.1139 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.032 hours/ns, 27.690 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    | 35.959     | 35.959     | 35.959     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021989   | 0.021989   | 0.021989   |   0.0 |  0.06
Output  | 3.2461e-05 | 3.2461e-05 | 3.2461e-05 |   0.0 |  0.00
Modify  | 0.12262    | 0.12262    | 0.12262    |   0.0 |  0.34
Other   |            | 0.01043    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.915159763922, Press = -0.108734601276274
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -22798.987     -22798.987     -22938.642     -22938.642      270.17275      270.17275      60644.46       60644.46      -1638.1378     -1638.1378    
     41000  -22796.845     -22796.845     -22938.637     -22938.637      274.3063       274.3063       60669.978      60669.978     -2834.1416     -2834.1416    
Loop time of 36.0987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.393 ns/day, 10.027 hours/ns, 27.702 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    | 35.944     | 35.944     | 35.944     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021889   | 0.021889   | 0.021889   |   0.0 |  0.06
Output  | 5.329e-05  | 5.329e-05  | 5.329e-05  |   0.0 |  0.00
Modify  | 0.12263    | 0.12263    | 0.12263    |   0.0 |  0.34
Other   |            | 0.01044    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311976 ave      311976 max      311976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311976
Ave neighs/atom = 77.994
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.908076064411, Press = -0.40747306652346
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -22796.845     -22796.845     -22938.637     -22938.637      274.3063       274.3063       60669.978      60669.978     -2834.1416     -2834.1416    
     42000  -22799.824     -22799.824     -22939.139     -22939.139      269.5136       269.5136       60598.042      60598.042      524.7606       524.7606     
Loop time of 35.9366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 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    | 35.782     | 35.782     | 35.782     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021831   | 0.021831   | 0.021831   |   0.0 |  0.06
Output  | 3.4224e-05 | 3.4224e-05 | 3.4224e-05 |   0.0 |  0.00
Modify  | 0.12205    | 0.12205    | 0.12205    |   0.0 |  0.34
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.911470622567, Press = -0.347343910717942
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -22799.824     -22799.824     -22939.139     -22939.139      269.5136       269.5136       60598.042      60598.042      524.7606       524.7606     
     43000  -22795.765     -22795.765     -22938.03      -22938.03       275.22262      275.22262      60605.685      60605.685      284.97949      284.97949    
Loop time of 35.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.423 ns/day, 9.904 hours/ns, 28.047 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    | 35.501     | 35.501     | 35.501     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021636   | 0.021636   | 0.021636   |   0.0 |  0.06
Output  | 5.0725e-05 | 5.0725e-05 | 5.0725e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.34
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311976 ave      311976 max      311976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311976
Ave neighs/atom = 77.994
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.915109390946, Press = -0.0799368463220288
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -22795.765     -22795.765     -22938.03      -22938.03       275.22262      275.22262      60605.685      60605.685      284.97949      284.97949    
     44000  -22793.735     -22793.735     -22936.352     -22936.352      275.90304      275.90304      60612.031      60612.031      293.42005      293.42005    
Loop time of 35.7847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.414 ns/day, 9.940 hours/ns, 27.945 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    | 35.631     | 35.631     | 35.631     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021625   | 0.021625   | 0.021625   |   0.0 |  0.06
Output  | 3.9584e-05 | 3.9584e-05 | 3.9584e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.34
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311978 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.9945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.94008394361, Press = 0.58349752069629
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -22793.735     -22793.735     -22936.352     -22936.352      275.90304      275.90304      60612.031      60612.031      293.42005      293.42005    
     45000  -22800.447     -22800.447     -22940.162     -22940.162      270.28851      270.28851      60583.757      60583.757      1005.9172      1005.9172    
Loop time of 35.7961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.414 ns/day, 9.943 hours/ns, 27.936 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    | 35.643     | 35.643     | 35.643     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021751   | 0.021751   | 0.021751   |   0.0 |  0.06
Output  | 3.3743e-05 | 3.3743e-05 | 3.3743e-05 |   0.0 |  0.00
Modify  | 0.12132    | 0.12132    | 0.12132    |   0.0 |  0.34
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.982130101058, Press = 0.665774060608685
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -22800.447     -22800.447     -22940.162     -22940.162      270.28851      270.28851      60583.757      60583.757      1005.9172      1005.9172    
     46000  -22798.574     -22798.574     -22940.338     -22940.338      274.25157      274.25157      60662.736      60662.736     -2646.3309     -2646.3309    
Loop time of 35.7111 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.419 ns/day, 9.920 hours/ns, 28.002 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    | 35.558     | 35.558     | 35.558     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021569   | 0.021569   | 0.021569   |   0.0 |  0.06
Output  | 5.2629e-05 | 5.2629e-05 | 5.2629e-05 |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.34
Other   |            | 0.0103     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
60608.0528957119

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0