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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5090000331401834*${_u_distance}
variable latticeconst_converted equal 3.5090000331401834*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.50900003314018
Lattice spacing in x,y,z = 3.509 3.509 3.509
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.09 35.09 35.09)
  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 (35.09 35.09 35.09)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001
pair_coeff * * Li
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43206.6024531732    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43206.6024531732/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43206.6024531732/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43206.6024531732/(1*1*${_u_distance})
variable      V0_metal equal 43206.6024531732/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43206.6024531732*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43206.6024531732 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_971738391444_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -3234.5883     -3234.5883     -3300          -3300           253.15         253.15         43206.602      43206.602      1617.0499      1617.0499    
      1000  -3222.8213     -3222.8213     -3288.6462     -3288.6462      254.74904      254.74904      47043.203      47043.203      149.93702      149.93702    
Loop time of 17.4322 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.956 ns/day, 4.842 hours/ns, 57.365 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.235     | 17.235     | 17.235     |   0.0 | 98.87
Neigh   | 0.11675    | 0.11675    | 0.11675    |   0.0 |  0.67
Comm    | 0.013995   | 0.013995   | 0.013995   |   0.0 |  0.08
Output  | 0.00012239 | 0.00012239 | 0.00012239 |   0.0 |  0.00
Modify  | 0.061289   | 0.061289   | 0.061289   |   0.0 |  0.35
Other   |            | 0.005067   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3278 ave        3278 max        3278 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:       119654 ave      119654 max      119654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119654
Ave neighs/atom = 59.827
Neighbor list builds = 22
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -3222.8213     -3222.8213     -3288.6462     -3288.6462      254.74904      254.74904      47043.203      47043.203      149.93702      149.93702    
      2000  -3223.9199     -3223.9199     -3287.0173     -3287.0173      244.19322      244.19322      47180.094      47180.094     -143.17912     -143.17912    
Loop time of 17.305 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.993 ns/day, 4.807 hours/ns, 57.787 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.124     | 17.124     | 17.124     |   0.0 | 98.96
Neigh   | 0.103      | 0.103      | 0.103      |   0.0 |  0.60
Comm    | 0.013399   | 0.013399   | 0.013399   |   0.0 |  0.08
Output  | 3.6178e-05 | 3.6178e-05 | 3.6178e-05 |   0.0 |  0.00
Modify  | 0.059589   | 0.059589   | 0.059589   |   0.0 |  0.34
Other   |            | 0.00456    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3297 ave        3297 max        3297 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:       119606 ave      119606 max      119606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119606
Ave neighs/atom = 59.803
Neighbor list builds = 20
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -3223.9199     -3223.9199     -3287.0173     -3287.0173      244.19322      244.19322      47180.094      47180.094     -143.17912     -143.17912    
      3000  -3219.9491     -3219.9491     -3286.0129     -3286.0129      255.674        255.674        47143.195      47143.195     -70.368364     -70.368364    
Loop time of 17.2559 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.007 ns/day, 4.793 hours/ns, 57.951 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.072     | 17.072     | 17.072     |   0.0 | 98.93
Neigh   | 0.10688    | 0.10688    | 0.10688    |   0.0 |  0.62
Comm    | 0.013427   | 0.013427   | 0.013427   |   0.0 |  0.08
Output  | 3.727e-05  | 3.727e-05  | 3.727e-05  |   0.0 |  0.00
Modify  | 0.059401   | 0.059401   | 0.059401   |   0.0 |  0.34
Other   |            | 0.004508   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3295 ave        3295 max        3295 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:       119648 ave      119648 max      119648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119648
Ave neighs/atom = 59.824
Neighbor list builds = 21
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -3219.9491     -3219.9491     -3286.0129     -3286.0129      255.674        255.674        47143.195      47143.195     -70.368364     -70.368364    
      4000  -3225.9196     -3225.9196     -3290.4066     -3290.4066      249.57134      249.57134      47118.985      47118.985     -27.885893     -27.885893    
Loop time of 17.214 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.019 ns/day, 4.782 hours/ns, 58.092 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.032     | 17.032     | 17.032     |   0.0 | 98.94
Neigh   | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.61
Comm    | 0.013349   | 0.013349   | 0.013349   |   0.0 |  0.08
Output  | 3.709e-05  | 3.709e-05  | 3.709e-05  |   0.0 |  0.00
Modify  | 0.059325   | 0.059325   | 0.059325   |   0.0 |  0.34
Other   |            | 0.004518   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3309 ave        3309 max        3309 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:       119916 ave      119916 max      119916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119916
Ave neighs/atom = 59.958
Neighbor list builds = 21
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -3225.9196     -3225.9196     -3290.4066     -3290.4066      249.57134      249.57134      47118.985      47118.985     -27.885893     -27.885893    
      5000  -3228.2151     -3228.2151     -3292.6334     -3292.6334      249.30554      249.30554      47182.845      47182.845     -154.08904     -154.08904    
Loop time of 17.3559 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.978 ns/day, 4.821 hours/ns, 57.617 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.18      | 17.18      | 17.18      |   0.0 | 98.99
Neigh   | 0.098426   | 0.098426   | 0.098426   |   0.0 |  0.57
Comm    | 0.013356   | 0.013356   | 0.013356   |   0.0 |  0.08
Output  | 2.2452e-05 | 2.2452e-05 | 2.2452e-05 |   0.0 |  0.00
Modify  | 0.059534   | 0.059534   | 0.059534   |   0.0 |  0.34
Other   |            | 0.004517   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3314 ave        3314 max        3314 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:       119734 ave      119734 max      119734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119734
Ave neighs/atom = 59.867
Neighbor list builds = 20
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 = 246.251511464279, Press = -153.418978262809
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -3228.2151     -3228.2151     -3292.6334     -3292.6334      249.30554      249.30554      47182.845      47182.845     -154.08904     -154.08904    
      6000  -3229.1008     -3229.1008     -3293.0129     -3293.0129      247.34623      247.34623      47133.827      47133.827      111.96272      111.96272    
Loop time of 17.4557 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.950 ns/day, 4.849 hours/ns, 57.288 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.273     | 17.273     | 17.273     |   0.0 | 98.96
Neigh   | 0.10265    | 0.10265    | 0.10265    |   0.0 |  0.59
Comm    | 0.013322   | 0.013322   | 0.013322   |   0.0 |  0.08
Output  | 2.2412e-05 | 2.2412e-05 | 2.2412e-05 |   0.0 |  0.00
Modify  | 0.061628   | 0.061628   | 0.061628   |   0.0 |  0.35
Other   |            | 0.004574   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3341 ave        3341 max        3341 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:       119384 ave      119384 max      119384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119384
Ave neighs/atom = 59.692
Neighbor list builds = 21
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 = 251.388444898232, Press = -1.22056923017214
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -3229.1008     -3229.1008     -3293.0129     -3293.0129      247.34623      247.34623      47133.827      47133.827      111.96272      111.96272    
      7000  -3227.2709     -3227.2709     -3292.468      -3292.468       252.3197       252.3197       47115.921      47115.921      73.545933      73.545933    
Loop time of 17.3798 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.971 ns/day, 4.828 hours/ns, 57.538 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.198     | 17.198     | 17.198     |   0.0 | 98.96
Neigh   | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.59
Comm    | 0.013388   | 0.013388   | 0.013388   |   0.0 |  0.08
Output  | 3.4595e-05 | 3.4595e-05 | 3.4595e-05 |   0.0 |  0.00
Modify  | 0.061613   | 0.061613   | 0.061613   |   0.0 |  0.35
Other   |            | 0.004556   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3344 ave        3344 max        3344 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:       119534 ave      119534 max      119534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119534
Ave neighs/atom = 59.767
Neighbor list builds = 21
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 = 252.315886382932, Press = -0.322246136062508
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -3227.2709     -3227.2709     -3292.468      -3292.468       252.3197       252.3197       47115.921      47115.921      73.545933      73.545933    
      8000  -3226.8202     -3226.8202     -3292.5642     -3292.5642      254.43624      254.43624      47186.751      47186.751     -43.136787     -43.136787    
Loop time of 17.4534 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.950 ns/day, 4.848 hours/ns, 57.295 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.272     | 17.272     | 17.272     |   0.0 | 98.96
Neigh   | 0.10223    | 0.10223    | 0.10223    |   0.0 |  0.59
Comm    | 0.013466   | 0.013466   | 0.013466   |   0.0 |  0.08
Output  | 2.2081e-05 | 2.2081e-05 | 2.2081e-05 |   0.0 |  0.00
Modify  | 0.061612   | 0.061612   | 0.061612   |   0.0 |  0.35
Other   |            | 0.004569   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3330 ave        3330 max        3330 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:       119588 ave      119588 max      119588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119588
Ave neighs/atom = 59.794
Neighbor list builds = 21
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 = 252.702170018395, Press = -7.8723790566248
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -3226.8202     -3226.8202     -3292.5642     -3292.5642      254.43624      254.43624      47186.751      47186.751     -43.136787     -43.136787    
      9000  -3226.3604     -3226.3604     -3290.9633     -3290.9633      250.01974      250.01974      47108.442      47108.442      35.327274      35.327274    
Loop time of 17.4216 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.959 ns/day, 4.839 hours/ns, 57.400 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.235     | 17.235     | 17.235     |   0.0 | 98.93
Neigh   | 0.10718    | 0.10718    | 0.10718    |   0.0 |  0.62
Comm    | 0.01344    | 0.01344    | 0.01344    |   0.0 |  0.08
Output  | 2.678e-05  | 2.678e-05  | 2.678e-05  |   0.0 |  0.00
Modify  | 0.061586   | 0.061586   | 0.061586   |   0.0 |  0.35
Other   |            | 0.004531   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3339 ave        3339 max        3339 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:       119840 ave      119840 max      119840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119840
Ave neighs/atom = 59.92
Neighbor list builds = 22
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 = 252.741197370255, Press = 3.76121260371078
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -3226.3604     -3226.3604     -3290.9633     -3290.9633      250.01974      250.01974      47108.442      47108.442      35.327274      35.327274    
     10000  -3227.4558     -3227.4558     -3291.1923     -3291.1923      246.66679      246.66679      47368.127      47368.127     -540.43976     -540.43976    
Loop time of 17.4821 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.942 ns/day, 4.856 hours/ns, 57.201 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.295     | 17.295     | 17.295     |   0.0 | 98.93
Neigh   | 0.10715    | 0.10715    | 0.10715    |   0.0 |  0.61
Comm    | 0.014058   | 0.014058   | 0.014058   |   0.0 |  0.08
Output  | 3.3282e-05 | 3.3282e-05 | 3.3282e-05 |   0.0 |  0.00
Modify  | 0.0616     | 0.0616     | 0.0616     |   0.0 |  0.35
Other   |            | 0.004577   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3355 ave        3355 max        3355 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:       119392 ave      119392 max      119392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119392
Ave neighs/atom = 59.696
Neighbor list builds = 22
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 = 252.855397441521, Press = -9.0806533512901
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -3227.4558     -3227.4558     -3291.1923     -3291.1923      246.66679      246.66679      47368.127      47368.127     -540.43976     -540.43976    
     11000  -3227.7384     -3227.7384     -3293.0792     -3293.0792      252.87581      252.87581      46899.883      46899.883      596.67403      596.67403    
Loop time of 17.4616 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.948 ns/day, 4.850 hours/ns, 57.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.279     | 17.279     | 17.279     |   0.0 | 98.96
Neigh   | 0.10276    | 0.10276    | 0.10276    |   0.0 |  0.59
Comm    | 0.013386   | 0.013386   | 0.013386   |   0.0 |  0.08
Output  | 2.2372e-05 | 2.2372e-05 | 2.2372e-05 |   0.0 |  0.00
Modify  | 0.061492   | 0.061492   | 0.061492   |   0.0 |  0.35
Other   |            | 0.00457    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3339 ave        3339 max        3339 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:       120478 ave      120478 max      120478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120478
Ave neighs/atom = 60.239
Neighbor list builds = 21
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 = 252.679160472591, Press = -1.13606764936915
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -3227.7384     -3227.7384     -3293.0792     -3293.0792      252.87581      252.87581      46899.883      46899.883      596.67403      596.67403    
     12000  -3225.0344     -3225.0344     -3291.2735     -3291.2735      256.35196      256.35196      47283.38       47283.38      -219.62885     -219.62885    
Loop time of 17.4321 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.956 ns/day, 4.842 hours/ns, 57.365 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.25      | 17.25      | 17.25      |   0.0 | 98.96
Neigh   | 0.10257    | 0.10257    | 0.10257    |   0.0 |  0.59
Comm    | 0.013387   | 0.013387   | 0.013387   |   0.0 |  0.08
Output  | 2.2492e-05 | 2.2492e-05 | 2.2492e-05 |   0.0 |  0.00
Modify  | 0.061521   | 0.061521   | 0.061521   |   0.0 |  0.35
Other   |            | 0.004552   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3345 ave        3345 max        3345 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:       119440 ave      119440 max      119440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119440
Ave neighs/atom = 59.72
Neighbor list builds = 21
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 = 252.45569125591, Press = 0.120138291124761
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -3225.0344     -3225.0344     -3291.2735     -3291.2735      256.35196      256.35196      47283.38       47283.38      -219.62885     -219.62885    
     13000  -3226.1328     -3226.1328     -3290.9351     -3290.9351      250.79129      250.79129      47197.203      47197.203     -65.788677     -65.788677    
Loop time of 17.4305 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.957 ns/day, 4.842 hours/ns, 57.371 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.254     | 17.254     | 17.254     |   0.0 | 98.99
Neigh   | 0.096966   | 0.096966   | 0.096966   |   0.0 |  0.56
Comm    | 0.013463   | 0.013463   | 0.013463   |   0.0 |  0.08
Output  | 2.3615e-05 | 2.3615e-05 | 2.3615e-05 |   0.0 |  0.00
Modify  | 0.061543   | 0.061543   | 0.061543   |   0.0 |  0.35
Other   |            | 0.004547   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3333 ave        3333 max        3333 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:       119642 ave      119642 max      119642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119642
Ave neighs/atom = 59.821
Neighbor list builds = 20
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 = 252.559895184713, Press = -0.712681176861988
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -3226.1328     -3226.1328     -3290.9351     -3290.9351      250.79129      250.79129      47197.203      47197.203     -65.788677     -65.788677    
     14000  -3228.707      -3228.707      -3292.4983     -3292.4983      246.8787       246.8787       47089.515      47089.515      41.312184      41.312184    
Loop time of 17.428 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.958 ns/day, 4.841 hours/ns, 57.379 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.251     | 17.251     | 17.251     |   0.0 | 98.99
Neigh   | 0.097208   | 0.097208   | 0.097208   |   0.0 |  0.56
Comm    | 0.013407   | 0.013407   | 0.013407   |   0.0 |  0.08
Output  | 9.597e-05  | 9.597e-05  | 9.597e-05  |   0.0 |  0.00
Modify  | 0.061537   | 0.061537   | 0.061537   |   0.0 |  0.35
Other   |            | 0.004576   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3352 ave        3352 max        3352 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:       119618 ave      119618 max      119618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119618
Ave neighs/atom = 59.809
Neighbor list builds = 20
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 = 252.490566398972, Press = -1.00929100260349
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -3228.707      -3228.707      -3292.4983     -3292.4983      246.8787       246.8787       47089.515      47089.515      41.312184      41.312184    
     15000  -3228.154      -3228.154      -3293.0425     -3293.0425      251.12519      251.12519      47165.667      47165.667     -145.32617     -145.32617    
Loop time of 17.4475 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.952 ns/day, 4.847 hours/ns, 57.315 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.27      | 17.27      | 17.27      |   0.0 | 98.98
Neigh   | 0.097881   | 0.097881   | 0.097881   |   0.0 |  0.56
Comm    | 0.013361   | 0.013361   | 0.013361   |   0.0 |  0.08
Output  | 2.6259e-05 | 2.6259e-05 | 2.6259e-05 |   0.0 |  0.00
Modify  | 0.061546   | 0.061546   | 0.061546   |   0.0 |  0.35
Other   |            | 0.004548   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3303 ave        3303 max        3303 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:       119812 ave      119812 max      119812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119812
Ave neighs/atom = 59.906
Neighbor list builds = 20
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 = 252.567784917718, Press = -0.214131081582349
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -3228.154      -3228.154      -3293.0425     -3293.0425      251.12519      251.12519      47165.667      47165.667     -145.32617     -145.32617    
     16000  -3226.1221     -3226.1221     -3291.4251     -3291.4251      252.7294       252.7294       47211.657      47211.657     -38.902418     -38.902418    
Loop time of 17.462 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.948 ns/day, 4.851 hours/ns, 57.267 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.28      | 17.28      | 17.28      |   0.0 | 98.96
Neigh   | 0.10198    | 0.10198    | 0.10198    |   0.0 |  0.58
Comm    | 0.013425   | 0.013425   | 0.013425   |   0.0 |  0.08
Output  | 2.5277e-05 | 2.5277e-05 | 2.5277e-05 |   0.0 |  0.00
Modify  | 0.061554   | 0.061554   | 0.061554   |   0.0 |  0.35
Other   |            | 0.004535   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3341 ave        3341 max        3341 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:       119480 ave      119480 max      119480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119480
Ave neighs/atom = 59.74
Neighbor list builds = 21
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 = 252.679404606097, Press = -3.36273201131441
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -3226.1221     -3226.1221     -3291.4251     -3291.4251      252.7294       252.7294       47211.657      47211.657     -38.902418     -38.902418    
     17000  -3227.6245     -3227.6245     -3291.18       -3291.18        245.96622      245.96622      47051.692      47051.692      130.56025      130.56025    
Loop time of 17.4699 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.946 ns/day, 4.853 hours/ns, 57.241 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.283     | 17.283     | 17.283     |   0.0 | 98.93
Neigh   | 0.10695    | 0.10695    | 0.10695    |   0.0 |  0.61
Comm    | 0.013493   | 0.013493   | 0.013493   |   0.0 |  0.08
Output  | 3.3673e-05 | 3.3673e-05 | 3.3673e-05 |   0.0 |  0.00
Modify  | 0.061623   | 0.061623   | 0.061623   |   0.0 |  0.35
Other   |            | 0.004567   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3348 ave        3348 max        3348 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:       120044 ave      120044 max      120044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120044
Ave neighs/atom = 60.022
Neighbor list builds = 22
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 = 252.880096917063, Press = 2.55306216357994
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -3227.6245     -3227.6245     -3291.18       -3291.18        245.96622      245.96622      47051.692      47051.692      130.56025      130.56025    
     18000  -3227.9608     -3227.9608     -3291.5529     -3291.5529      246.10813      246.10813      47238.613      47238.613     -168.97739     -168.97739    
Loop time of 17.4432 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.953 ns/day, 4.845 hours/ns, 57.329 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.266     | 17.266     | 17.266     |   0.0 | 98.99
Neigh   | 0.097414   | 0.097414   | 0.097414   |   0.0 |  0.56
Comm    | 0.013406   | 0.013406   | 0.013406   |   0.0 |  0.08
Output  | 2.2613e-05 | 2.2613e-05 | 2.2613e-05 |   0.0 |  0.00
Modify  | 0.06162    | 0.06162    | 0.06162    |   0.0 |  0.35
Other   |            | 0.004568   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3315 ave        3315 max        3315 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:       119296 ave      119296 max      119296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119296
Ave neighs/atom = 59.648
Neighbor list builds = 20
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 = 252.935214101911, Press = -2.46927258579648
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -3227.9608     -3227.9608     -3291.5529     -3291.5529      246.10813      246.10813      47238.613      47238.613     -168.97739     -168.97739    
     19000  -3225.9928     -3225.9928     -3290.5535     -3290.5535      249.85636      249.85636      47026.622      47026.622      264.72769      264.72769    
Loop time of 17.4581 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.949 ns/day, 4.849 hours/ns, 57.280 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.281     | 17.281     | 17.281     |   0.0 | 98.99
Neigh   | 0.097512   | 0.097512   | 0.097512   |   0.0 |  0.56
Comm    | 0.013337   | 0.013337   | 0.013337   |   0.0 |  0.08
Output  | 2.2272e-05 | 2.2272e-05 | 2.2272e-05 |   0.0 |  0.00
Modify  | 0.061538   | 0.061538   | 0.061538   |   0.0 |  0.35
Other   |            | 0.004549   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3338 ave        3338 max        3338 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:       120180 ave      120180 max      120180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120180
Ave neighs/atom = 60.09
Neighbor list builds = 20
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 = 252.899123667607, Press = 1.00514300242394
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -3225.9928     -3225.9928     -3290.5535     -3290.5535      249.85636      249.85636      47026.622      47026.622      264.72769      264.72769    
     20000  -3226.3193     -3226.3193     -3291.0719     -3291.0719      250.59943      250.59943      47414.229      47414.229     -540.59888     -540.59888    
Loop time of 17.4153 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.961 ns/day, 4.838 hours/ns, 57.421 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.233     | 17.233     | 17.233     |   0.0 | 98.95
Neigh   | 0.10298    | 0.10298    | 0.10298    |   0.0 |  0.59
Comm    | 0.01343    | 0.01343    | 0.01343    |   0.0 |  0.08
Output  | 3.4074e-05 | 3.4074e-05 | 3.4074e-05 |   0.0 |  0.00
Modify  | 0.061559   | 0.061559   | 0.061559   |   0.0 |  0.35
Other   |            | 0.004557   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3329 ave        3329 max        3329 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:       119112 ave      119112 max      119112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119112
Ave neighs/atom = 59.556
Neighbor list builds = 21
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47151.1121087446

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0