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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_110119204723_002#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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8499.5042     -8499.5042     -8580.4194     -8580.4194      313.15         313.15         23483.233      23483.233      3680.3793      3680.3793    
      1000  -8414.4401     -8414.4401     -8492.3487     -8492.3487      301.51456      301.51456      23712.064      23712.064      2573.8765      2573.8765    
Loop time of 387.703 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.223 ns/day, 107.695 hours/ns, 2.579 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 387.18     | 387.18     | 387.18     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099039   | 0.099039   | 0.099039   |   0.0 |  0.03
Output  | 0.00021413 | 0.00021413 | 0.00021413 |   0.0 |  0.00
Modify  | 0.35811    | 0.35811    | 0.35811    |   0.0 |  0.09
Other   |            | 0.06119    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8414.4401     -8414.4401     -8492.3487     -8492.3487      301.51456      301.51456      23712.064      23712.064      2573.8765      2573.8765    
      2000  -8415.1636     -8415.1636     -8495.3632     -8495.3632      310.38087      310.38087      23749.583      23749.583     -439.75925     -439.75925    
Loop time of 405.634 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.676 hours/ns, 2.465 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.1      | 405.1      | 405.1      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1006     | 0.1006     | 0.1006     |   0.0 |  0.02
Output  | 0.00020095 | 0.00020095 | 0.00020095 |   0.0 |  0.00
Modify  | 0.37285    | 0.37285    | 0.37285    |   0.0 |  0.09
Other   |            | 0.06239    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224436 ave      224436 max      224436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224436
Ave neighs/atom = 112.218
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8415.1636     -8415.1636     -8495.3632     -8495.3632      310.38087      310.38087      23749.583      23749.583     -439.75925     -439.75925    
      3000  -8416.3763     -8416.3763     -8491.3621     -8491.3621      290.20271      290.20271      23757.11       23757.11      -577.00556     -577.00556    
Loop time of 405.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.556 hours/ns, 2.468 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.67     | 404.67     | 404.67     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10062    | 0.10062    | 0.10062    |   0.0 |  0.02
Output  | 0.00020212 | 0.00020212 | 0.00020212 |   0.0 |  0.00
Modify  | 0.37404    | 0.37404    | 0.37404    |   0.0 |  0.09
Other   |            | 0.06202    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224276 ave      224276 max      224276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224276
Ave neighs/atom = 112.138
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8416.3763     -8416.3763     -8491.3621     -8491.3621      290.20271      290.20271      23757.11       23757.11      -577.00556     -577.00556    
      4000  -8414.0653     -8414.0653     -8496.858      -8496.858       320.41625      320.41625      23747.541      23747.541     -487.91217     -487.91217    
Loop time of 408.313 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.420 hours/ns, 2.449 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.77     | 407.77     | 407.77     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10151    | 0.10151    | 0.10151    |   0.0 |  0.02
Output  | 0.00021246 | 0.00021246 | 0.00021246 |   0.0 |  0.00
Modify  | 0.37693    | 0.37693    | 0.37693    |   0.0 |  0.09
Other   |            | 0.06201    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224378 ave      224378 max      224378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224378
Ave neighs/atom = 112.189
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8414.0653     -8414.0653     -8496.858      -8496.858       320.41625      320.41625      23747.541      23747.541     -487.91217     -487.91217    
      5000  -8416.4043     -8416.4043     -8498.3687     -8498.3687      317.211        317.211        23724.253      23724.253      987.68478      987.68478    
Loop time of 408.418 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.449 hours/ns, 2.448 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.88     | 407.88     | 407.88     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.03
Output  | 0.00024163 | 0.00024163 | 0.00024163 |   0.0 |  0.00
Modify  | 0.37681    | 0.37681    | 0.37681    |   0.0 |  0.09
Other   |            | 0.06303    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224354 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.177
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 = 312.941988423371, Press = 1154.12838631914
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8416.4043     -8416.4043     -8498.3687     -8498.3687      317.211        317.211        23724.253      23724.253      987.68478      987.68478    
      6000  -8414.1957     -8414.1957     -8498.1848     -8498.1848      325.04654      325.04654      23689.025      23689.025      3654.9754      3654.9754    
Loop time of 403.335 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.038 hours/ns, 2.479 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.78     | 402.78     | 402.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10097    | 0.10097    | 0.10097    |   0.0 |  0.03
Output  | 0.00017989 | 0.00017989 | 0.00017989 |   0.0 |  0.00
Modify  | 0.39305    | 0.39305    | 0.39305    |   0.0 |  0.10
Other   |            | 0.06223    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224252 ave      224252 max      224252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224252
Ave neighs/atom = 112.126
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 = 311.986968937427, Press = 89.2117752557782
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8414.1957     -8414.1957     -8498.1848     -8498.1848      325.04654      325.04654      23689.025      23689.025      3654.9754      3654.9754    
      7000  -8418.923      -8418.923      -8499.8807     -8499.8807      313.31475      313.31475      23714.96       23714.96       1315.1603      1315.1603    
Loop time of 404.946 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.485 hours/ns, 2.469 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.39     | 404.39     | 404.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1005     | 0.1005     | 0.1005     |   0.0 |  0.02
Output  | 0.0002007  | 0.0002007  | 0.0002007  |   0.0 |  0.00
Modify  | 0.39424    | 0.39424    | 0.39424    |   0.0 |  0.10
Other   |            | 0.06175    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224268 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.134
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 = 311.540145095408, Press = 13.2975233668593
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8418.923      -8418.923      -8499.8807     -8499.8807      313.31475      313.31475      23714.96       23714.96       1315.1603      1315.1603    
      8000  -8414.7027     -8414.7027     -8495.8413     -8495.8413      314.01493      314.01493      23741.164      23741.164      97.680256      97.680256    
Loop time of 412.88 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.689 hours/ns, 2.422 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.31     | 412.31     | 412.31     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10278    | 0.10278    | 0.10278    |   0.0 |  0.02
Output  | 0.00020432 | 0.00020432 | 0.00020432 |   0.0 |  0.00
Modify  | 0.40341    | 0.40341    | 0.40341    |   0.0 |  0.10
Other   |            | 0.06306    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224334 ave      224334 max      224334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224334
Ave neighs/atom = 112.167
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 = 311.266184959703, Press = 9.31077574942623
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8414.7027     -8414.7027     -8495.8413     -8495.8413      314.01493      314.01493      23741.164      23741.164      97.680256      97.680256    
      9000  -8415.8968     -8415.8968     -8494.6538     -8494.6538      304.79782      304.79782      23750.184      23750.184     -378.28522     -378.28522    
Loop time of 405.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.666 hours/ns, 2.465 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.04     | 405.04     | 405.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10085    | 0.10085    | 0.10085    |   0.0 |  0.02
Output  | 0.00016277 | 0.00016277 | 0.00016277 |   0.0 |  0.00
Modify  | 0.39393    | 0.39393    | 0.39393    |   0.0 |  0.10
Other   |            | 0.06207    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224282 ave      224282 max      224282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224282
Ave neighs/atom = 112.141
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 = 311.61550511978, Press = 8.5302350262621
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8415.8968     -8415.8968     -8494.6538     -8494.6538      304.79782      304.79782      23750.184      23750.184     -378.28522     -378.28522    
     10000  -8412.6606     -8412.6606     -8494.3997     -8494.3997      316.33889      316.33889      23760.877      23760.877     -1059.5825     -1059.5825    
Loop time of 411.957 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.433 hours/ns, 2.427 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 411.39     | 411.39     | 411.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10267    | 0.10267    | 0.10267    |   0.0 |  0.02
Output  | 0.00016597 | 0.00016597 | 0.00016597 |   0.0 |  0.00
Modify  | 0.40075    | 0.40075    | 0.40075    |   0.0 |  0.10
Other   |            | 0.06267    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224322 ave      224322 max      224322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224322
Ave neighs/atom = 112.161
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 = 311.550710066411, Press = 8.08393510278844
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8412.6606     -8412.6606     -8494.3997     -8494.3997      316.33889      316.33889      23760.877      23760.877     -1059.5825     -1059.5825    
     11000  -8416.57       -8416.57       -8496.8713     -8496.8713      310.77457      310.77457      23760.431      23760.431     -1408.6218     -1408.6218    
Loop time of 408.663 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.518 hours/ns, 2.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.1      | 408.1      | 408.1      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10255    | 0.10255    | 0.10255    |   0.0 |  0.03
Output  | 0.00016433 | 0.00016433 | 0.00016433 |   0.0 |  0.00
Modify  | 0.39959    | 0.39959    | 0.39959    |   0.0 |  0.10
Other   |            | 0.06284    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224324 ave      224324 max      224324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224324
Ave neighs/atom = 112.162
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 = 312.06484717667, Press = 6.08386778191178
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8416.57       -8416.57       -8496.8713     -8496.8713      310.77457      310.77457      23760.431      23760.431     -1408.6218     -1408.6218    
     12000  -8410.8686     -8410.8686     -8494.311      -8494.311       322.93054      322.93054      23773.016      23773.016     -1617.9825     -1617.9825    
Loop time of 409.386 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.718 hours/ns, 2.443 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.82     | 408.82     | 408.82     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10206    | 0.10206    | 0.10206    |   0.0 |  0.02
Output  | 0.00016343 | 0.00016343 | 0.00016343 |   0.0 |  0.00
Modify  | 0.39956    | 0.39956    | 0.39956    |   0.0 |  0.10
Other   |            | 0.06229    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224230 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.115
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 = 312.397192342139, Press = 10.7085482487473
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8410.8686     -8410.8686     -8494.311      -8494.311       322.93054      322.93054      23773.016      23773.016     -1617.9825     -1617.9825    
     13000  -8416.1708     -8416.1708     -8495.9842     -8495.9842      308.88637      308.88637      23752.648      23752.648     -826.75844     -826.75844    
Loop time of 405.585 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.663 hours/ns, 2.466 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.03     | 405.03     | 405.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10154    | 0.10154    | 0.10154    |   0.0 |  0.03
Output  | 0.00016326 | 0.00016326 | 0.00016326 |   0.0 |  0.00
Modify  | 0.39473    | 0.39473    | 0.39473    |   0.0 |  0.10
Other   |            | 0.06165    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224270 ave      224270 max      224270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224270
Ave neighs/atom = 112.135
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 = 312.747180383491, Press = 13.1438571492096
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8416.1708     -8416.1708     -8495.9842     -8495.9842      308.88637      308.88637      23752.648      23752.648     -826.75844     -826.75844    
     14000  -8410.9526     -8410.9526     -8494.9996     -8494.9996      325.27075      325.27075      23730.05       23730.05       1123.1785      1123.1785    
Loop time of 407.018 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.061 hours/ns, 2.457 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.46     | 406.46     | 406.46     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10173    | 0.10173    | 0.10173    |   0.0 |  0.02
Output  | 0.00016462 | 0.00016462 | 0.00016462 |   0.0 |  0.00
Modify  | 0.39689    | 0.39689    | 0.39689    |   0.0 |  0.10
Other   |            | 0.06216    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224298 ave      224298 max      224298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224298
Ave neighs/atom = 112.149
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 = 313.050833829261, Press = 14.9704015259737
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8410.9526     -8410.9526     -8494.9996     -8494.9996      325.27075      325.27075      23730.05       23730.05       1123.1785      1123.1785    
     15000  -8414.6025     -8414.6025     -8495.9502     -8495.9502      314.82403      314.82403      23702.034      23702.034      2866.9443      2866.9443    
Loop time of 408.794 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.554 hours/ns, 2.446 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.23     | 408.23     | 408.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10156    | 0.10156    | 0.10156    |   0.0 |  0.02
Output  | 0.00016526 | 0.00016526 | 0.00016526 |   0.0 |  0.00
Modify  | 0.3961     | 0.3961     | 0.3961     |   0.0 |  0.10
Other   |            | 0.06228    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224296 ave      224296 max      224296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224296
Ave neighs/atom = 112.148
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 = 313.151144555641, Press = 9.65007520605483
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8414.6025     -8414.6025     -8495.9502     -8495.9502      314.82403      314.82403      23702.034      23702.034      2866.9443      2866.9443    
     16000  -8415.1087     -8415.1087     -8495.3579     -8495.3579      310.57286      310.57286      23720.768      23720.768      1670.1428      1670.1428    
Loop time of 409.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.763 hours/ns, 2.442 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.98     | 408.98     | 408.98     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10204    | 0.10204    | 0.10204    |   0.0 |  0.02
Output  | 0.00016353 | 0.00016353 | 0.00016353 |   0.0 |  0.00
Modify  | 0.40024    | 0.40024    | 0.40024    |   0.0 |  0.10
Other   |            | 0.06377    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224348 ave      224348 max      224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.174
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 = 313.200103020807, Press = 3.78783817622252
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8415.1087     -8415.1087     -8495.3579     -8495.3579      310.57286      310.57286      23720.768      23720.768      1670.1428      1670.1428    
     17000  -8414.005      -8414.005      -8495.5161     -8495.5161      315.45625      315.45625      23734.376      23734.376      798.71032      798.71032    
Loop time of 405.054 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.515 hours/ns, 2.469 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.49     | 404.49     | 404.49     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10116    | 0.10116    | 0.10116    |   0.0 |  0.02
Output  | 0.00016529 | 0.00016529 | 0.00016529 |   0.0 |  0.00
Modify  | 0.39635    | 0.39635    | 0.39635    |   0.0 |  0.10
Other   |            | 0.06261    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224306 ave      224306 max      224306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224306
Ave neighs/atom = 112.153
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 = 313.192023345961, Press = 3.05548314344412
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8414.005      -8414.005      -8495.5161     -8495.5161      315.45625      315.45625      23734.376      23734.376      798.71032      798.71032    
     18000  -8416.5071     -8416.5071     -8496.7342     -8496.7342      310.4872       310.4872       23736.387      23736.387      297.10883      297.10883    
Loop time of 406.201 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.834 hours/ns, 2.462 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.64     | 405.64     | 405.64     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10109    | 0.10109    | 0.10109    |   0.0 |  0.02
Output  | 0.00016932 | 0.00016932 | 0.00016932 |   0.0 |  0.00
Modify  | 0.397      | 0.397      | 0.397      |   0.0 |  0.10
Other   |            | 0.06229    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224330 ave      224330 max      224330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224330
Ave neighs/atom = 112.165
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 = 313.279749456105, Press = 2.28011917916022
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8416.5071     -8416.5071     -8496.7342     -8496.7342      310.4872       310.4872       23736.387      23736.387      297.10883      297.10883    
     19000  -8410.6117     -8410.6117     -8491.7375     -8491.7375      313.96512      313.96512      23755.392      23755.392     -108.61441     -108.61441    
Loop time of 406.239 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.844 hours/ns, 2.462 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.68     | 405.68     | 405.68     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10099    | 0.10099    | 0.10099    |   0.0 |  0.02
Output  | 0.00016538 | 0.00016538 | 0.00016538 |   0.0 |  0.00
Modify  | 0.39749    | 0.39749    | 0.39749    |   0.0 |  0.10
Other   |            | 0.06235    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224296 ave      224296 max      224296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224296
Ave neighs/atom = 112.148
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 = 313.312780878657, Press = -0.668191919351875
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8410.6117     -8410.6117     -8491.7375     -8491.7375      313.96512      313.96512      23755.392      23755.392     -108.61441     -108.61441    
     20000  -8415.9726     -8415.9726     -8497.4067     -8497.4067      315.15837      315.15837      23772.056      23772.056     -2453.2921     -2453.2921    
Loop time of 405.699 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.694 hours/ns, 2.465 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.14     | 405.14     | 405.14     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10144    | 0.10144    | 0.10144    |   0.0 |  0.03
Output  | 0.00016382 | 0.00016382 | 0.00016382 |   0.0 |  0.00
Modify  | 0.39717    | 0.39717    | 0.39717    |   0.0 |  0.10
Other   |            | 0.0622     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224330 ave      224330 max      224330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224330
Ave neighs/atom = 112.165
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 = 313.435708146685, Press = -2.18225453771026
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8415.9726     -8415.9726     -8497.4067     -8497.4067      315.15837      315.15837      23772.056      23772.056     -2453.2921     -2453.2921    
     21000  -8414.2716     -8414.2716     -8494.7837     -8494.7837      311.59015      311.59015      23785.305      23785.305     -2887.9677     -2887.9677    
Loop time of 402.028 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.674 hours/ns, 2.487 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.48     | 401.48     | 401.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099567   | 0.099567   | 0.099567   |   0.0 |  0.02
Output  | 0.00016617 | 0.00016617 | 0.00016617 |   0.0 |  0.00
Modify  | 0.38805    | 0.38805    | 0.38805    |   0.0 |  0.10
Other   |            | 0.06138    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224306 ave      224306 max      224306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224306
Ave neighs/atom = 112.153
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 = 313.325852350074, Press = 1.44323823161473
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8414.2716     -8414.2716     -8494.7837     -8494.7837      311.59015      311.59015      23785.305      23785.305     -2887.9677     -2887.9677    
     22000  -8418.8127     -8418.8127     -8496.931      -8496.931       302.32575      302.32575      23759.587      23759.587     -1509.5644     -1509.5644    
Loop time of 403.484 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.079 hours/ns, 2.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.93     | 402.93     | 402.93     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10124    | 0.10124    | 0.10124    |   0.0 |  0.03
Output  | 0.0001637  | 0.0001637  | 0.0001637  |   0.0 |  0.00
Modify  | 0.39489    | 0.39489    | 0.39489    |   0.0 |  0.10
Other   |            | 0.0626     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224312 ave      224312 max      224312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224312
Ave neighs/atom = 112.156
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 = 313.209312251129, Press = 4.29832806114077
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8418.8127     -8418.8127     -8496.931      -8496.931       302.32575      302.32575      23759.587      23759.587     -1509.5644     -1509.5644    
     23000  -8413.855      -8413.855      -8497.0328     -8497.0328      321.90689      321.90689      23756.906      23756.906     -1147.5085     -1147.5085    
Loop time of 400.948 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.375 hours/ns, 2.494 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.4      | 400.4      | 400.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10042    | 0.10042    | 0.10042    |   0.0 |  0.03
Output  | 0.00018538 | 0.00018538 | 0.00018538 |   0.0 |  0.00
Modify  | 0.39072    | 0.39072    | 0.39072    |   0.0 |  0.10
Other   |            | 0.06179    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224262 ave      224262 max      224262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224262
Ave neighs/atom = 112.131
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 = 313.117803616709, Press = 4.12076397099375
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8413.855      -8413.855      -8497.0328     -8497.0328      321.90689      321.90689      23756.906      23756.906     -1147.5085     -1147.5085    
     24000  -8415.3922     -8415.3922     -8495.8844     -8495.8844      311.5132       311.5132       23741.232      23741.232      143.01451      143.01451    
Loop time of 400.323 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 111.201 hours/ns, 2.498 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.78     | 399.78     | 399.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.02
Output  | 0.00016408 | 0.00016408 | 0.00016408 |   0.0 |  0.00
Modify  | 0.38586    | 0.38586    | 0.38586    |   0.0 |  0.10
Other   |            | 0.06153    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224230 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.115
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 = 313.083800308892, Press = 2.80027307458554
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8415.3922     -8415.3922     -8495.8844     -8495.8844      311.5132       311.5132       23741.232      23741.232      143.01451      143.01451    
     25000  -8412.1046     -8412.1046     -8494.8622     -8494.8622      320.28055      320.28055      23747.902      23747.902     -0.31320655    -0.31320655   
Loop time of 403.155 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 111.987 hours/ns, 2.480 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.6      | 402.6      | 402.6      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10064    | 0.10064    | 0.10064    |   0.0 |  0.02
Output  | 0.00021908 | 0.00021908 | 0.00021908 |   0.0 |  0.00
Modify  | 0.39049    | 0.39049    | 0.39049    |   0.0 |  0.10
Other   |            | 0.06244    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224268 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.134
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 = 313.148840040072, Press = 3.01859269229409
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8412.1046     -8412.1046     -8494.8622     -8494.8622      320.28055      320.28055      23747.902      23747.902     -0.31320655    -0.31320655   
     26000  -8416.7733     -8416.7733     -8496.2798     -8496.2798      307.69834      307.69834      23732.365      23732.365      670.26866      670.26866    
Loop time of 407.786 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.274 hours/ns, 2.452 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.23     | 407.23     | 407.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10114    | 0.10114    | 0.10114    |   0.0 |  0.02
Output  | 0.00016357 | 0.00016357 | 0.00016357 |   0.0 |  0.00
Modify  | 0.39469    | 0.39469    | 0.39469    |   0.0 |  0.10
Other   |            | 0.06194    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224310 ave      224310 max      224310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224310
Ave neighs/atom = 112.155
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 = 313.195767617663, Press = 2.67758519087648
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8416.7733     -8416.7733     -8496.2798     -8496.2798      307.69834      307.69834      23732.365      23732.365      670.26866      670.26866    
     27000  -8410.7667     -8410.7667     -8493.8693     -8493.8693      321.61589      321.61589      23728.157      23728.157      1589.0463      1589.0463    
Loop time of 408.422 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.451 hours/ns, 2.448 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.86     | 407.86     | 407.86     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10194    | 0.10194    | 0.10194    |   0.0 |  0.02
Output  | 0.00016483 | 0.00016483 | 0.00016483 |   0.0 |  0.00
Modify  | 0.40088    | 0.40088    | 0.40088    |   0.0 |  0.10
Other   |            | 0.06327    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224268 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.134
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 = 313.270975125363, Press = 1.87034326688001
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8410.7667     -8410.7667     -8493.8693     -8493.8693      321.61589      321.61589      23728.157      23728.157      1589.0463      1589.0463    
     28000  -8415.1102     -8415.1102     -8495.6773     -8495.6773      311.80283      311.80283      23718.541      23718.541      1859.238       1859.238     
Loop time of 409.671 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.797 hours/ns, 2.441 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.11     | 409.11     | 409.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10194    | 0.10194    | 0.10194    |   0.0 |  0.02
Output  | 0.00032035 | 0.00032035 | 0.00032035 |   0.0 |  0.00
Modify  | 0.39935    | 0.39935    | 0.39935    |   0.0 |  0.10
Other   |            | 0.063      |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224332 ave      224332 max      224332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224332
Ave neighs/atom = 112.166
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 = 313.340860390183, Press = 0.389453016544073
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8415.1102     -8415.1102     -8495.6773     -8495.6773      311.80283      311.80283      23718.541      23718.541      1859.238       1859.238     
     29000  -8418.1009     -8418.1009     -8497.9296     -8497.9296      308.94514      308.94514      23732.154      23732.154      371.94426      371.94426    
Loop time of 404.883 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.467 hours/ns, 2.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.33     | 404.33     | 404.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10103    | 0.10103    | 0.10103    |   0.0 |  0.02
Output  | 0.00021252 | 0.00021252 | 0.00021252 |   0.0 |  0.00
Modify  | 0.39173    | 0.39173    | 0.39173    |   0.0 |  0.10
Other   |            | 0.0627     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224330 ave      224330 max      224330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224330
Ave neighs/atom = 112.165
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 = 313.406807501341, Press = -0.964499855339374
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8418.1009     -8418.1009     -8497.9296     -8497.9296      308.94514      308.94514      23732.154      23732.154      371.94426      371.94426    
     30000  -8413.9724     -8413.9724     -8494.0528     -8494.0528      309.91944      309.91944      23764.434      23764.434     -1204.5099     -1204.5099    
Loop time of 401.391 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.498 hours/ns, 2.491 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.84     | 400.84     | 400.84     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099648   | 0.099648   | 0.099648   |   0.0 |  0.02
Output  | 0.00016458 | 0.00016458 | 0.00016458 |   0.0 |  0.00
Modify  | 0.38719    | 0.38719    | 0.38719    |   0.0 |  0.10
Other   |            | 0.06149    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224274 ave      224274 max      224274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224274
Ave neighs/atom = 112.137
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 = 313.354857527793, Press = -1.12454524673189
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8413.9724     -8413.9724     -8494.0528     -8494.0528      309.91944      309.91944      23764.434      23764.434     -1204.5099     -1204.5099    
     31000  -8416.4023     -8416.4023     -8496.1563     -8496.1563      308.65612      308.65612      23775.305      23775.305     -2306.6014     -2306.6014    
Loop time of 402.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.853 hours/ns, 2.483 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.12     | 402.12     | 402.12     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09894    | 0.09894    | 0.09894    |   0.0 |  0.02
Output  | 0.00016339 | 0.00016339 | 0.00016339 |   0.0 |  0.00
Modify  | 0.39107    | 0.39107    | 0.39107    |   0.0 |  0.10
Other   |            | 0.06166    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224284 ave      224284 max      224284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224284
Ave neighs/atom = 112.142
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 = 313.231472244735, Press = 0.759254404334544
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8416.4023     -8416.4023     -8496.1563     -8496.1563      308.65612      308.65612      23775.305      23775.305     -2306.6014     -2306.6014    
     32000  -8415.8654     -8415.8654     -8497.9044     -8497.9044      317.49942      317.49942      23755.535      23755.535     -1214.2868     -1214.2868    
Loop time of 405.482 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.634 hours/ns, 2.466 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.93     | 404.93     | 404.93     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099465   | 0.099465   | 0.099465   |   0.0 |  0.02
Output  | 0.00016394 | 0.00016394 | 0.00016394 |   0.0 |  0.00
Modify  | 0.38983    | 0.38983    | 0.38983    |   0.0 |  0.10
Other   |            | 0.06144    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224220 ave      224220 max      224220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224220
Ave neighs/atom = 112.11
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 = 313.215211046063, Press = 1.6096636125071
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8415.8654     -8415.8654     -8497.9044     -8497.9044      317.49942      317.49942      23755.535      23755.535     -1214.2868     -1214.2868    
     33000  -8411.8434     -8411.8434     -8495.5928     -8495.5928      324.11886      324.11886      23755.153      23755.153     -760.62303     -760.62303    
Loop time of 401.806 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.613 hours/ns, 2.489 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.26     | 401.26     | 401.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098236   | 0.098236   | 0.098236   |   0.0 |  0.02
Output  | 0.00020129 | 0.00020129 | 0.00020129 |   0.0 |  0.00
Modify  | 0.38599    | 0.38599    | 0.38599    |   0.0 |  0.10
Other   |            | 0.061      |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224264 ave      224264 max      224264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224264
Ave neighs/atom = 112.132
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 = 313.225901061072, Press = 1.79823698233216
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8411.8434     -8411.8434     -8495.5928     -8495.5928      324.11886      324.11886      23755.153      23755.153     -760.62303     -760.62303    
     34000  -8416.3655     -8416.3655     -8496.378      -8496.378       309.65667      309.65667      23735.111      23735.111      369.81054      369.81054    
Loop time of 401.777 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.605 hours/ns, 2.489 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.23     | 401.23     | 401.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099246   | 0.099246   | 0.099246   |   0.0 |  0.02
Output  | 0.00016389 | 0.00016389 | 0.00016389 |   0.0 |  0.00
Modify  | 0.39036    | 0.39036    | 0.39036    |   0.0 |  0.10
Other   |            | 0.06187    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224302 ave      224302 max      224302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224302
Ave neighs/atom = 112.151
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 = 313.238427547781, Press = 1.46618783821107
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8416.3655     -8416.3655     -8496.378      -8496.378       309.65667      309.65667      23735.111      23735.111      369.81054      369.81054    
     35000  -8412.5009     -8412.5009     -8494.3909     -8494.3909      316.92294      316.92294      23737.182      23737.182      676.19037      676.19037    
Loop time of 403.56 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.100 hours/ns, 2.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403        | 403        | 403        |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098909   | 0.098909   | 0.098909   |   0.0 |  0.02
Output  | 0.00016207 | 0.00016207 | 0.00016207 |   0.0 |  0.00
Modify  | 0.39453    | 0.39453    | 0.39453    |   0.0 |  0.10
Other   |            | 0.06156    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224330 ave      224330 max      224330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224330
Ave neighs/atom = 112.165
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 = 313.251519351394, Press = 1.02563084312657
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8412.5009     -8412.5009     -8494.3909     -8494.3909      316.92294      316.92294      23737.182      23737.182      676.19037      676.19037    
     36000  -8418.0072     -8418.0072     -8495.7994     -8495.7994      301.06362      301.06362      23722.634      23722.634      1476.3061      1476.3061    
Loop time of 403.402 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.056 hours/ns, 2.479 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.85     | 402.85     | 402.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099129   | 0.099129   | 0.099129   |   0.0 |  0.02
Output  | 0.00016461 | 0.00016461 | 0.00016461 |   0.0 |  0.00
Modify  | 0.39121    | 0.39121    | 0.39121    |   0.0 |  0.10
Other   |            | 0.06267    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224354 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.177
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23743.2543429902

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0