# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 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_127847080751_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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13278.129     -13278.129     -13440         -13440          313.15         313.15         66167.252      66167.252      2613.0266      2613.0266    
      1000  -13098.01      -13098.01      -13268.515     -13268.515      329.85292      329.85292      67537.287      67537.287     -684.14983     -684.14983    
Loop time of 57.1573 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.877 hours/ns, 17.496 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    | 57.006     | 57.006     | 57.006     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022164   | 0.022164   | 0.022164   |   0.0 |  0.04
Output  | 0.00017953 | 0.00017953 | 0.00017953 |   0.0 |  0.00
Modify  | 0.11847    | 0.11847    | 0.11847    |   0.0 |  0.21
Other   |            | 0.01061    |            |       |  0.02

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

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13098.01      -13098.01      -13268.515     -13268.515      329.85292      329.85292      67537.287      67537.287     -684.14983     -684.14983    
      2000  -13115.997     -13115.997     -13275.359     -13275.359      308.29717      308.29717      67450.683      67450.683     -367.25719     -367.25719    
Loop time of 63.4913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.750 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    | 63.341     | 63.341     | 63.341     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021856   | 0.021856   | 0.021856   |   0.0 |  0.03
Output  | 5.3159e-05 | 5.3159e-05 | 5.3159e-05 |   0.0 |  0.00
Modify  | 0.11784    | 0.11784    | 0.11784    |   0.0 |  0.19
Other   |            | 0.0105     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309542 ave      309542 max      309542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309542
Ave neighs/atom = 77.3855
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13115.997     -13115.997     -13275.359     -13275.359      308.29717      308.29717      67450.683      67450.683     -367.25719     -367.25719    
      3000  -13103.79      -13103.79      -13261.847     -13261.847      305.77024      305.77024      67429.746      67429.746      751.5337       751.5337     
Loop time of 63.5547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.734 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    | 63.405     | 63.405     | 63.405     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021887   | 0.021887   | 0.021887   |   0.0 |  0.03
Output  | 5.2699e-05 | 5.2699e-05 | 5.2699e-05 |   0.0 |  0.00
Modify  | 0.11747    | 0.11747    | 0.11747    |   0.0 |  0.18
Other   |            | 0.01032    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309624 ave      309624 max      309624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309624
Ave neighs/atom = 77.406
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13103.79      -13103.79      -13261.847     -13261.847      305.77024      305.77024      67429.746      67429.746      751.5337       751.5337     
      4000  -13113.018     -13113.018     -13271.11      -13271.11       305.84093      305.84093      67427.6        67427.6        102.02247      102.02247    
Loop time of 63.3014 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.584 hours/ns, 15.797 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    | 63.152     | 63.152     | 63.152     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021845   | 0.021845   | 0.021845   |   0.0 |  0.03
Output  | 5.1476e-05 | 5.1476e-05 | 5.1476e-05 |   0.0 |  0.00
Modify  | 0.11727    | 0.11727    | 0.11727    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309276 ave      309276 max      309276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309276
Ave neighs/atom = 77.319
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13113.018     -13113.018     -13271.11      -13271.11       305.84093      305.84093      67427.6        67427.6        102.02247      102.02247    
      5000  -13107.987     -13107.987     -13267.709     -13267.709      308.99219      308.99219      67511.884      67511.884     -544.97429     -544.97429    
Loop time of 63.4509 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 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    | 63.301     | 63.301     | 63.301     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021895   | 0.021895   | 0.021895   |   0.0 |  0.03
Output  | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 |   0.0 |  0.00
Modify  | 0.11763    | 0.11763    | 0.11763    |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309494 ave      309494 max      309494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309494
Ave neighs/atom = 77.3735
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 = 317.133002851337, Press = -186.988478191964
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13107.987     -13107.987     -13267.709     -13267.709      308.99219      308.99219      67511.884      67511.884     -544.97429     -544.97429    
      6000  -13108.827     -13108.827     -13270.895     -13270.895      313.53185      313.53185      67454.566      67454.566     -80.475161     -80.475161    
Loop time of 63.4769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.632 hours/ns, 15.754 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    | 63.323     | 63.323     | 63.323     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021813   | 0.021813   | 0.021813   |   0.0 |  0.03
Output  | 4.274e-05  | 4.274e-05  | 4.274e-05  |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309468 ave      309468 max      309468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309468
Ave neighs/atom = 77.367
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 = 312.762124794921, Press = 31.0721804589317
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13108.827     -13108.827     -13270.895     -13270.895      313.53185      313.53185      67454.566      67454.566     -80.475161     -80.475161    
      7000  -13109.975     -13109.975     -13273.11      -13273.11       315.59709      315.59709      67300.236      67300.236      1537.7621      1537.7621    
Loop time of 63.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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    | 63.375     | 63.375     | 63.375     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021864   | 0.021864   | 0.021864   |   0.0 |  0.03
Output  | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 |   0.0 |  0.00
Modify  | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309532 ave      309532 max      309532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309532
Ave neighs/atom = 77.383
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 = 313.180324407269, Press = -9.31595054451485
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13109.975     -13109.975     -13273.11      -13273.11       315.59709      315.59709      67300.236      67300.236      1537.7621      1537.7621    
      8000  -13108.808     -13108.808     -13271.001     -13271.001      313.77342      313.77342      67487.068      67487.068     -508.03815     -508.03815    
Loop time of 63.5977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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    | 63.444     | 63.444     | 63.444     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021978   | 0.021978   | 0.021978   |   0.0 |  0.03
Output  | 4.2801e-05 | 4.2801e-05 | 4.2801e-05 |   0.0 |  0.00
Modify  | 0.12142    | 0.12142    | 0.12142    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309898 ave      309898 max      309898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309898
Ave neighs/atom = 77.4745
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 = 312.850365845952, Press = -10.6065557978605
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13108.808     -13108.808     -13271.001     -13271.001      313.77342      313.77342      67487.068      67487.068     -508.03815     -508.03815    
      9000  -13114.435     -13114.435     -13276.51      -13276.51       313.54624      313.54624      67465.516      67465.516     -604.51924     -604.51924    
Loop time of 63.4782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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    | 63.325     | 63.325     | 63.325     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021886   | 0.021886   | 0.021886   |   0.0 |  0.03
Output  | 5.3611e-05 | 5.3611e-05 | 5.3611e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309412 ave      309412 max      309412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309412
Ave neighs/atom = 77.353
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 = 312.670546672664, Press = 0.489556817621236
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13114.435     -13114.435     -13276.51      -13276.51       313.54624      313.54624      67465.516      67465.516     -604.51924     -604.51924    
     10000  -13108.126     -13108.126     -13271.045     -13271.045      315.17969      315.17969      67422.441      67422.441      204.65191      204.65191    
Loop time of 63.4908 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.750 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    | 63.337     | 63.337     | 63.337     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021845   | 0.021845   | 0.021845   |   0.0 |  0.03
Output  | 5.1387e-05 | 5.1387e-05 | 5.1387e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309794 ave      309794 max      309794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309794
Ave neighs/atom = 77.4485
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 = 312.466849563756, Press = 0.129874919144007
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13108.126     -13108.126     -13271.045     -13271.045      315.17969      315.17969      67422.441      67422.441      204.65191      204.65191    
     11000  -13109.867     -13109.867     -13273.723     -13273.723      316.99138      316.99138      67422.043      67422.043      98.718587      98.718587    
Loop time of 63.4316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 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    | 63.278     | 63.278     | 63.278     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021732   | 0.021732   | 0.021732   |   0.0 |  0.03
Output  | 4.3933e-05 | 4.3933e-05 | 4.3933e-05 |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309544 ave      309544 max      309544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309544
Ave neighs/atom = 77.386
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 = 312.429625051627, Press = -3.78728219639368
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13109.867     -13109.867     -13273.723     -13273.723      316.99138      316.99138      67422.043      67422.043      98.718587      98.718587    
     12000  -13108.156     -13108.156     -13269.991     -13269.991      313.08003      313.08003      67573.586      67573.586     -1369.7524     -1369.7524    
Loop time of 63.7391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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    | 63.585     | 63.585     | 63.585     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022009   | 0.022009   | 0.022009   |   0.0 |  0.03
Output  | 4.3171e-05 | 4.3171e-05 | 4.3171e-05 |   0.0 |  0.00
Modify  | 0.12152    | 0.12152    | 0.12152    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309820 ave      309820 max      309820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309820
Ave neighs/atom = 77.455
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 = 312.831535213496, Press = -5.81650160049593
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13108.156     -13108.156     -13269.991     -13269.991      313.08003      313.08003      67573.586      67573.586     -1369.7524     -1369.7524    
     13000  -13108.533     -13108.533     -13271.136     -13271.136      314.56788      314.56788      67492.654      67492.654     -547.59124     -547.59124    
Loop time of 63.6375 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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    | 63.484     | 63.484     | 63.484     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022004   | 0.022004   | 0.022004   |   0.0 |  0.03
Output  | 4.2811e-05 | 4.2811e-05 | 4.2811e-05 |   0.0 |  0.00
Modify  | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309468 ave      309468 max      309468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309468
Ave neighs/atom = 77.367
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 = 312.887095588672, Press = 5.51989924640201
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13108.533     -13108.533     -13271.136     -13271.136      314.56788      314.56788      67492.654      67492.654     -547.59124     -547.59124    
     14000  -13103.846     -13103.846     -13270.273     -13270.273      321.96385      321.96385      67393.611      67393.611      664.17163      664.17163    
Loop time of 63.8188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.727 hours/ns, 15.669 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    | 63.665     | 63.665     | 63.665     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021883   | 0.021883   | 0.021883   |   0.0 |  0.03
Output  | 4.2329e-05 | 4.2329e-05 | 4.2329e-05 |   0.0 |  0.00
Modify  | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.19
Other   |            | 0.01038    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309494 ave      309494 max      309494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309494
Ave neighs/atom = 77.3735
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 = 313.158475609195, Press = -0.784925117220337
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13103.846     -13103.846     -13270.273     -13270.273      321.96385      321.96385      67393.611      67393.611      664.17163      664.17163    
     15000  -13111.224     -13111.224     -13272.682     -13272.682      312.3508       312.3508       67454.3        67454.3       -225.73009     -225.73009    
Loop time of 63.8298 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.730 hours/ns, 15.667 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    | 63.676     | 63.676     | 63.676     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021948   | 0.021948   | 0.021948   |   0.0 |  0.03
Output  | 5.2338e-05 | 5.2338e-05 | 5.2338e-05 |   0.0 |  0.00
Modify  | 0.12161    | 0.12161    | 0.12161    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309706 ave      309706 max      309706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309706
Ave neighs/atom = 77.4265
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 = 313.222532463591, Press = -3.11730333702827
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13111.224     -13111.224     -13272.682     -13272.682      312.3508       312.3508       67454.3        67454.3       -225.73009     -225.73009    
     16000  -13103.856     -13103.856     -13266.842     -13266.842      315.30738      315.30738      67557.141      67557.141     -933.58309     -933.58309    
Loop time of 63.6981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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    | 63.544     | 63.544     | 63.544     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022053   | 0.022053   | 0.022053   |   0.0 |  0.03
Output  | 4.3241e-05 | 4.3241e-05 | 4.3241e-05 |   0.0 |  0.00
Modify  | 0.12168    | 0.12168    | 0.12168    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309566 ave      309566 max      309566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309566
Ave neighs/atom = 77.3915
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 = 313.350582642594, Press = 0.272820763163306
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13103.856     -13103.856     -13266.842     -13266.842      315.30738      315.30738      67557.141      67557.141     -933.58309     -933.58309    
     17000  -13110.596     -13110.596     -13270.692     -13270.692      309.71576      309.71576      67391.032      67391.032      587.64371      587.64371    
Loop time of 63.9388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 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    | 63.785     | 63.785     | 63.785     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02202    | 0.02202    | 0.02202    |   0.0 |  0.03
Output  | 4.0737e-05 | 4.0737e-05 | 4.0737e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  0.19
Other   |            | 0.01037    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309354 ave      309354 max      309354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309354
Ave neighs/atom = 77.3385
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 = 313.402920461851, Press = 3.14846148100289
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13110.596     -13110.596     -13270.692     -13270.692      309.71576      309.71576      67391.032      67391.032      587.64371      587.64371    
     18000  -13108.226     -13108.226     -13271.186     -13271.186      315.25658      315.25658      67393.442      67393.442      603.95364      603.95364    
Loop time of 63.8136 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 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    | 63.66      | 63.66      | 63.66      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021904   | 0.021904   | 0.021904   |   0.0 |  0.03
Output  | 4.0787e-05 | 4.0787e-05 | 4.0787e-05 |   0.0 |  0.00
Modify  | 0.1217     | 0.1217     | 0.1217     |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309650 ave      309650 max      309650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309650
Ave neighs/atom = 77.4125
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 = 313.390666091882, Press = -1.48920097863393
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13108.226     -13108.226     -13271.186     -13271.186      315.25658      315.25658      67393.442      67393.442      603.95364      603.95364    
     19000  -13111.486     -13111.486     -13273.044     -13273.044      312.54475      312.54475      67470.547      67470.547     -518.40473     -518.40473    
Loop time of 63.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.742 hours/ns, 15.656 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    | 63.718     | 63.718     | 63.718     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02192    | 0.02192    | 0.02192    |   0.0 |  0.03
Output  | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309714 ave      309714 max      309714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309714
Ave neighs/atom = 77.4285
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 = 313.266278262283, Press = -1.11690502514373
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13111.486     -13111.486     -13273.044     -13273.044      312.54475      312.54475      67470.547      67470.547     -518.40473     -518.40473    
     20000  -13108.826     -13108.826     -13272.443     -13272.443      316.52714      316.52714      67457.213      67457.213     -241.59849     -241.59849    
Loop time of 63.8329 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 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    | 63.679     | 63.679     | 63.679     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02198    | 0.02198    | 0.02198    |   0.0 |  0.03
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.12183    | 0.12183    | 0.12183    |   0.0 |  0.19
Other   |            | 0.0104     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       309592 ave      309592 max      309592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309592
Ave neighs/atom = 77.398
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
67446.5455934037

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0