# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_002
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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_129364204512_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  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) = 4.307 | 4.307 | 4.307 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -24753.723     -24753.723     -25077.505     -25077.505      313.15         313.15         285074.73      285074.73      1213.1442      1213.1442    
      1000  -24403.764     -24403.764     -24748.945     -24748.945      333.84631      333.84631      287931.58      287931.58     -536.44651     -536.44651    
Loop time of 134.183 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.273 hours/ns, 7.453 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.44     | 132.44     | 132.44     |   0.0 | 98.70
Neigh   | 0.06004    | 0.06004    | 0.06004    |   0.0 |  0.04
Comm    | 0.20082    | 0.20082    | 0.20082    |   0.0 |  0.15
Output  | 0.0002974  | 0.0002974  | 0.0002974  |   0.0 |  0.00
Modify  | 1.3219     | 1.3219     | 1.3219     |   0.0 |  0.99
Other   |            | 0.1605     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6721 ave        6721 max        6721 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:       281784 ave      281784 max      281784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281784
Ave neighs/atom = 35.223
Neighbor list builds = 1
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -24403.764     -24403.764     -24748.945     -24748.945      333.84631      333.84631      287931.58      287931.58     -536.44651     -536.44651    
      2000  -24417.139     -24417.139     -24729.453     -24729.453      302.05781      302.05781      287734.55      287734.55      286.71923      286.71923    
Loop time of 134.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.641 ns/day, 37.439 hours/ns, 7.419 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.95     | 132.95     | 132.95     |   0.0 | 98.64
Neigh   | 0.18073    | 0.18073    | 0.18073    |   0.0 |  0.13
Comm    | 0.20408    | 0.20408    | 0.20408    |   0.0 |  0.15
Output  | 0.00034355 | 0.00034355 | 0.00034355 |   0.0 |  0.00
Modify  | 1.287      | 1.287      | 1.287      |   0.0 |  0.95
Other   |            | 0.1584     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6718 ave        6718 max        6718 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:       282510 ave      282510 max      282510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282510
Ave neighs/atom = 35.31375
Neighbor list builds = 3
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -24417.139     -24417.139     -24729.453     -24729.453      302.05781      302.05781      287734.55      287734.55      286.71923      286.71923    
      3000  -24407.269     -24407.269     -24738.728     -24738.728      320.57531      320.57531      287836.47      287836.47     -128.59848     -128.59848    
Loop time of 135.252 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.570 hours/ns, 7.394 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.42     | 133.42     | 133.42     |   0.0 | 98.64
Neigh   | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.13
Comm    | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.15
Output  | 0.00028045 | 0.00028045 | 0.00028045 |   0.0 |  0.00
Modify  | 1.2926     | 1.2926     | 1.2926     |   0.0 |  0.96
Other   |            | 0.1583     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6721 ave        6721 max        6721 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:       282886 ave      282886 max      282886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282886
Ave neighs/atom = 35.36075
Neighbor list builds = 3
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -24407.269     -24407.269     -24738.728     -24738.728      320.57531      320.57531      287836.47      287836.47     -128.59848     -128.59848    
      4000  -24397.664     -24397.664     -24741.728     -24741.728      332.76538      332.76538      288200.48      288200.48     -20.513056     -20.513056    
Loop time of 135.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.533 hours/ns, 7.401 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.29     | 133.29     | 133.29     |   0.0 | 98.64
Neigh   | 0.18109    | 0.18109    | 0.18109    |   0.0 |  0.13
Comm    | 0.20449    | 0.20449    | 0.20449    |   0.0 |  0.15
Output  | 0.00028458 | 0.00028458 | 0.00028458 |   0.0 |  0.00
Modify  | 1.2912     | 1.2912     | 1.2912     |   0.0 |  0.96
Other   |            | 0.1582     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6715 ave        6715 max        6715 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:       283750 ave      283750 max      283750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283750
Ave neighs/atom = 35.46875
Neighbor list builds = 3
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -24397.664     -24397.664     -24741.728     -24741.728      332.76538      332.76538      288200.48      288200.48     -20.513056     -20.513056    
      5000  -24427.189     -24427.189     -24741.705     -24741.705      304.18798      304.18798      287899.06      287899.06     -25.520183     -25.520183    
Loop time of 145.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.593 ns/day, 40.442 hours/ns, 6.869 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.55     | 143.55     | 143.55     |   0.0 | 98.60
Neigh   | 0.18795    | 0.18795    | 0.18795    |   0.0 |  0.13
Comm    | 0.22055    | 0.22055    | 0.22055    |   0.0 |  0.15
Output  | 0.00035043 | 0.00035043 | 0.00035043 |   0.0 |  0.00
Modify  | 1.4622     | 1.4622     | 1.4622     |   0.0 |  1.00
Other   |            | 0.1702     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6718 ave        6718 max        6718 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:       282286 ave      282286 max      282286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282286
Ave neighs/atom = 35.28575
Neighbor list builds = 3
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 = 307.487665256515, Press = 1.47178985230638
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -24427.189     -24427.189     -24741.705     -24741.705      304.18798      304.18798      287899.06      287899.06     -25.520183     -25.520183    
      6000  -24415.464     -24415.464     -24733.461     -24733.461      307.55508      307.55508      287870.83      287870.83     -101.79716     -101.79716    
Loop time of 156.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.601 hours/ns, 6.371 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    | 154.66     | 154.66     | 154.66     |   0.0 | 98.54
Neigh   | 0.20068    | 0.20068    | 0.20068    |   0.0 |  0.13
Comm    | 0.2388     | 0.2388     | 0.2388     |   0.0 |  0.15
Output  | 0.00025899 | 0.00025899 | 0.00025899 |   0.0 |  0.00
Modify  | 1.6749     | 1.6749     | 1.6749     |   0.0 |  1.07
Other   |            | 0.1832     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6724 ave        6724 max        6724 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:       283078 ave      283078 max      283078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283078
Ave neighs/atom = 35.38475
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.75790714509, Press = 4.00156099288376
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -24415.464     -24415.464     -24733.461     -24733.461      307.55508      307.55508      287870.83      287870.83     -101.79716     -101.79716    
      7000  -24423.679     -24423.679     -24741.205     -24741.205      307.09935      307.09935      287788.73      287788.73      129.80028      129.80028    
Loop time of 156.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.602 hours/ns, 6.371 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    | 154.67     | 154.67     | 154.67     |   0.0 | 98.54
Neigh   | 0.19752    | 0.19752    | 0.19752    |   0.0 |  0.13
Comm    | 0.23963    | 0.23963    | 0.23963    |   0.0 |  0.15
Output  | 0.000256   | 0.000256   | 0.000256   |   0.0 |  0.00
Modify  | 1.676      | 1.676      | 1.676      |   0.0 |  1.07
Other   |            | 0.1838     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6707 ave        6707 max        6707 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:       282258 ave      282258 max      282258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282258
Ave neighs/atom = 35.28225
Neighbor list builds = 3
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 = 312.864404463685, Press = -2.24301342005875
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -24423.679     -24423.679     -24741.205     -24741.205      307.09935      307.09935      287788.73      287788.73      129.80028      129.80028    
      8000  -24419.488     -24419.488     -24746.517     -24746.517      316.29047      316.29047      287884.12      287884.12      53.12516       53.12516     
Loop time of 156.966 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.602 hours/ns, 6.371 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    | 154.68     | 154.68     | 154.68     |   0.0 | 98.54
Neigh   | 0.19899    | 0.19899    | 0.19899    |   0.0 |  0.13
Comm    | 0.23638    | 0.23638    | 0.23638    |   0.0 |  0.15
Output  | 0.00026466 | 0.00026466 | 0.00026466 |   0.0 |  0.00
Modify  | 1.6674     | 1.6674     | 1.6674     |   0.0 |  1.06
Other   |            | 0.1839     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6721 ave        6721 max        6721 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:       281636 ave      281636 max      281636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281636
Ave neighs/atom = 35.2045
Neighbor list builds = 3
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 = 313.062070721347, Press = -1.3000459108272
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -24419.488     -24419.488     -24746.517     -24746.517      316.29047      316.29047      287884.12      287884.12      53.12516       53.12516     
      9000  -24415.342     -24415.342     -24738.619     -24738.619      312.66183      312.66183      287705.98      287705.98      181.7806       181.7806     
Loop time of 156.938 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.594 hours/ns, 6.372 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    | 154.65     | 154.65     | 154.65     |   0.0 | 98.54
Neigh   | 0.19695    | 0.19695    | 0.19695    |   0.0 |  0.13
Comm    | 0.23809    | 0.23809    | 0.23809    |   0.0 |  0.15
Output  | 0.00025714 | 0.00025714 | 0.00025714 |   0.0 |  0.00
Modify  | 1.6715     | 1.6715     | 1.6715     |   0.0 |  1.07
Other   |            | 0.1831     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6718 ave        6718 max        6718 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:       282508 ave      282508 max      282508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282508
Ave neighs/atom = 35.3135
Neighbor list builds = 3
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 = 312.862576822531, Press = -2.9424990614767
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -24415.342     -24415.342     -24738.619     -24738.619      312.66183      312.66183      287705.98      287705.98      181.7806       181.7806     
     10000  -24420.903     -24420.903     -24739.419     -24739.419      308.05692      308.05692      287950.31      287950.31     -147.46152     -147.46152    
Loop time of 156.871 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.575 hours/ns, 6.375 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    | 154.59     | 154.59     | 154.59     |   0.0 | 98.54
Neigh   | 0.20035    | 0.20035    | 0.20035    |   0.0 |  0.13
Comm    | 0.23655    | 0.23655    | 0.23655    |   0.0 |  0.15
Output  | 0.00025635 | 0.00025635 | 0.00025635 |   0.0 |  0.00
Modify  | 1.6648     | 1.6648     | 1.6648     |   0.0 |  1.06
Other   |            | 0.1816     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6717 ave        6717 max        6717 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:       282568 ave      282568 max      282568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282568
Ave neighs/atom = 35.321
Neighbor list builds = 3
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 = 313.106792255935, Press = -4.56995928798121
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -24420.903     -24420.903     -24739.419     -24739.419      308.05692      308.05692      287950.31      287950.31     -147.46152     -147.46152    
     11000  -24420.199     -24420.199     -24747.981     -24747.981      317.01864      317.01864      288073.39      288073.39     -273.70378     -273.70378    
Loop time of 156.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.588 hours/ns, 6.373 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.62     | 154.62     | 154.62     |   0.0 | 98.53
Neigh   | 0.1994     | 0.1994     | 0.1994     |   0.0 |  0.13
Comm    | 0.23894    | 0.23894    | 0.23894    |   0.0 |  0.15
Output  | 0.00026186 | 0.00026186 | 0.00026186 |   0.0 |  0.00
Modify  | 1.6774     | 1.6774     | 1.6774     |   0.0 |  1.07
Other   |            | 0.1845     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6722 ave        6722 max        6722 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:       282406 ave      282406 max      282406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282406
Ave neighs/atom = 35.30075
Neighbor list builds = 3
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 = 313.125911351649, Press = -1.12816774878594
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -24420.199     -24420.199     -24747.981     -24747.981      317.01864      317.01864      288073.39      288073.39     -273.70378     -273.70378    
     12000  -24416.536     -24416.536     -24748.944     -24748.944      321.49245      321.49245      288047.72      288047.72     -175.63597     -175.63597    
Loop time of 153.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.564 ns/day, 42.534 hours/ns, 6.531 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.9      | 150.9      | 150.9      |   0.0 | 98.55
Neigh   | 0.19248    | 0.19248    | 0.19248    |   0.0 |  0.13
Comm    | 0.23406    | 0.23406    | 0.23406    |   0.0 |  0.15
Output  | 0.00036824 | 0.00036824 | 0.00036824 |   0.0 |  0.00
Modify  | 1.6122     | 1.6122     | 1.6122     |   0.0 |  1.05
Other   |            | 0.1796     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6722 ave        6722 max        6722 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:       282282 ave      282282 max      282282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282282
Ave neighs/atom = 35.28525
Neighbor list builds = 3
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 = 312.991987684465, Press = -0.472651633325995
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -24416.536     -24416.536     -24748.944     -24748.944      321.49245      321.49245      288047.72      288047.72     -175.63597     -175.63597    
     13000  -24420.377     -24420.377     -24748.027     -24748.027      316.89101      316.89101      287938.68      287938.68     -145.10318     -145.10318    
Loop time of 156.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.554 ns/day, 43.349 hours/ns, 6.408 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.79     | 153.79     | 153.79     |   0.0 | 98.54
Neigh   | 0.19767    | 0.19767    | 0.19767    |   0.0 |  0.13
Comm    | 0.23598    | 0.23598    | 0.23598    |   0.0 |  0.15
Output  | 0.00035354 | 0.00035354 | 0.00035354 |   0.0 |  0.00
Modify  | 1.6575     | 1.6575     | 1.6575     |   0.0 |  1.06
Other   |            | 0.1807     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6724 ave        6724 max        6724 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:       282162 ave      282162 max      282162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282162
Ave neighs/atom = 35.27025
Neighbor list builds = 3
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 = 312.937834342786, Press = -0.504921933604152
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -24420.377     -24420.377     -24748.027     -24748.027      316.89101      316.89101      287938.68      287938.68     -145.10318     -145.10318    
     14000  -24412.194     -24412.194     -24742.007     -24742.007      318.9827       318.9827       287971.71      287971.71     -132.82141     -132.82141    
Loop time of 153.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.562 ns/day, 42.695 hours/ns, 6.506 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.45     | 151.45     | 151.45     |   0.0 | 98.53
Neigh   | 0.19871    | 0.19871    | 0.19871    |   0.0 |  0.13
Comm    | 0.23421    | 0.23421    | 0.23421    |   0.0 |  0.15
Output  | 0.00052409 | 0.00052409 | 0.00052409 |   0.0 |  0.00
Modify  | 1.6407     | 1.6407     | 1.6407     |   0.0 |  1.07
Other   |            | 0.1799     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6716 ave        6716 max        6716 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:       282422 ave      282422 max      282422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282422
Ave neighs/atom = 35.30275
Neighbor list builds = 3
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 = 312.885792842635, Press = 0.0953706488139609
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -24412.194     -24412.194     -24742.007     -24742.007      318.9827       318.9827       287971.71      287971.71     -132.82141     -132.82141    
     15000  -24426.212     -24426.212     -24744.127     -24744.127      307.47548      307.47548      288025.18      288025.18     -231.94304     -231.94304    
Loop time of 154.379 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.560 ns/day, 42.883 hours/ns, 6.478 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.13     | 152.13     | 152.13     |   0.0 | 98.54
Neigh   | 0.19643    | 0.19643    | 0.19643    |   0.0 |  0.13
Comm    | 0.23716    | 0.23716    | 0.23716    |   0.0 |  0.15
Output  | 0.00035449 | 0.00035449 | 0.00035449 |   0.0 |  0.00
Modify  | 1.6343     | 1.6343     | 1.6343     |   0.0 |  1.06
Other   |            | 0.1805     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6724 ave        6724 max        6724 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:       282186 ave      282186 max      282186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282186
Ave neighs/atom = 35.27325
Neighbor list builds = 3
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 = 312.897044946493, Press = -0.0151815254310773
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -24426.212     -24426.212     -24744.127     -24744.127      307.47548      307.47548      288025.18      288025.18     -231.94304     -231.94304    
     16000  -24413.081     -24413.081     -24738.482     -24738.482      314.71544      314.71544      288208.24      288208.24     -416.26731     -416.26731    
Loop time of 154.042 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.561 ns/day, 42.789 hours/ns, 6.492 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.78     | 151.78     | 151.78     |   0.0 | 98.53
Neigh   | 0.19199    | 0.19199    | 0.19199    |   0.0 |  0.12
Comm    | 0.23837    | 0.23837    | 0.23837    |   0.0 |  0.15
Output  | 0.00034963 | 0.00034963 | 0.00034963 |   0.0 |  0.00
Modify  | 1.6468     | 1.6468     | 1.6468     |   0.0 |  1.07
Other   |            | 0.1798     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6713 ave        6713 max        6713 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:       282414 ave      282414 max      282414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282414
Ave neighs/atom = 35.30175
Neighbor list builds = 3
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 = 312.870992674506, Press = 0.424531999993274
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -24413.081     -24413.081     -24738.482     -24738.482      314.71544      314.71544      288208.24      288208.24     -416.26731     -416.26731    
     17000  -24411.614     -24411.614     -24741.061     -24741.061      318.62864      318.62864      288125.19      288125.19     -325.24351     -325.24351    
Loop time of 156.901 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.584 hours/ns, 6.373 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.6      | 154.6      | 154.6      |   0.0 | 98.53
Neigh   | 0.1962     | 0.1962     | 0.1962     |   0.0 |  0.13
Comm    | 0.24277    | 0.24277    | 0.24277    |   0.0 |  0.15
Output  | 0.00034745 | 0.00034745 | 0.00034745 |   0.0 |  0.00
Modify  | 1.6803     | 1.6803     | 1.6803     |   0.0 |  1.07
Other   |            | 0.1843     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6717 ave        6717 max        6717 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:       283140 ave      283140 max      283140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283140
Ave neighs/atom = 35.3925
Neighbor list builds = 3
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 = 312.809220555696, Press = 0.970576151564858
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -24411.614     -24411.614     -24741.061     -24741.061      318.62864      318.62864      288125.19      288125.19     -325.24351     -325.24351    
     18000  -24411.956     -24411.956     -24736.887     -24736.887      314.26135      314.26135      287968.62      287968.62     -116.53513     -116.53513    
Loop time of 146.513 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.590 ns/day, 40.698 hours/ns, 6.825 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.42     | 144.42     | 144.42     |   0.0 | 98.57
Neigh   | 0.18699    | 0.18699    | 0.18699    |   0.0 |  0.13
Comm    | 0.22444    | 0.22444    | 0.22444    |   0.0 |  0.15
Output  | 0.00024758 | 0.00024758 | 0.00024758 |   0.0 |  0.00
Modify  | 1.5147     | 1.5147     | 1.5147     |   0.0 |  1.03
Other   |            | 0.1705     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6717 ave        6717 max        6717 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:       282804 ave      282804 max      282804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282804
Ave neighs/atom = 35.3505
Neighbor list builds = 3
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 = 312.853162226646, Press = 0.583485410154197
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -24411.956     -24411.956     -24736.887     -24736.887      314.26135      314.26135      287968.62      287968.62     -116.53513     -116.53513    
     19000  -24415.741     -24415.741     -24737.905     -24737.905      311.58491      311.58491      287895.72      287895.72     -36.498813     -36.498813    
Loop time of 157.222 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.673 hours/ns, 6.360 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    | 154.92     | 154.92     | 154.92     |   0.0 | 98.54
Neigh   | 0.20014    | 0.20014    | 0.20014    |   0.0 |  0.13
Comm    | 0.24061    | 0.24061    | 0.24061    |   0.0 |  0.15
Output  | 0.00024879 | 0.00024879 | 0.00024879 |   0.0 |  0.00
Modify  | 1.6771     | 1.6771     | 1.6771     |   0.0 |  1.07
Other   |            | 0.1834     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6718 ave        6718 max        6718 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:       282230 ave      282230 max      282230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282230
Ave neighs/atom = 35.27875
Neighbor list builds = 3
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 = 312.968427365774, Press = 1.16984086145205
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -24415.741     -24415.741     -24737.905     -24737.905      311.58491      311.58491      287895.72      287895.72     -36.498813     -36.498813    
     20000  -24423.969     -24423.969     -24745.526     -24745.526      310.9982       310.9982       287823.99      287823.99      67.510912      67.510912    
Loop time of 151.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.569 ns/day, 42.211 hours/ns, 6.581 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.74     | 149.74     | 149.74     |   0.0 | 98.54
Neigh   | 0.19655    | 0.19655    | 0.19655    |   0.0 |  0.13
Comm    | 0.2374     | 0.2374     | 0.2374     |   0.0 |  0.16
Output  | 0.00025384 | 0.00025384 | 0.00025384 |   0.0 |  0.00
Modify  | 1.6112     | 1.6112     | 1.6112     |   0.0 |  1.06
Other   |            | 0.1783     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6724 ave        6724 max        6724 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:       281714 ave      281714 max      281714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281714
Ave neighs/atom = 35.21425
Neighbor list builds = 3
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 = 313.056930017483, Press = 1.14962588336065
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -24423.969     -24423.969     -24745.526     -24745.526      310.9982       310.9982       287823.99      287823.99      67.510912      67.510912    
     21000  -24409.884     -24409.884     -24742.533     -24742.533      321.72586      321.72586      287857.95      287857.95      101.81646      101.81646    
Loop time of 136.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.815 hours/ns, 7.346 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.22     | 134.22     | 134.22     |   0.0 | 98.60
Neigh   | 0.18178    | 0.18178    | 0.18178    |   0.0 |  0.13
Comm    | 0.21532    | 0.21532    | 0.21532    |   0.0 |  0.16
Output  | 0.00025034 | 0.00025034 | 0.00025034 |   0.0 |  0.00
Modify  | 1.356      | 1.356      | 1.356      |   0.0 |  1.00
Other   |            | 0.1574     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6716 ave        6716 max        6716 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:       282348 ave      282348 max      282348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282348
Ave neighs/atom = 35.2935
Neighbor list builds = 3
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 = 313.059954866074, Press = 0.872367788443851
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -24409.884     -24409.884     -24742.533     -24742.533      321.72586      321.72586      287857.95      287857.95      101.81646      101.81646    
     22000  -24423.391     -24423.391     -24747.147     -24747.147      313.12554      313.12554      287868.23      287868.23      38.599742      38.599742    
Loop time of 135.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.636 ns/day, 37.755 hours/ns, 7.357 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.02     | 134.02     | 134.02     |   0.0 | 98.60
Neigh   | 0.1816     | 0.1816     | 0.1816     |   0.0 |  0.13
Comm    | 0.21304    | 0.21304    | 0.21304    |   0.0 |  0.16
Output  | 0.00025584 | 0.00025584 | 0.00025584 |   0.0 |  0.00
Modify  | 1.3472     | 1.3472     | 1.3472     |   0.0 |  0.99
Other   |            | 0.1562     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       282226 ave      282226 max      282226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282226
Ave neighs/atom = 35.27825
Neighbor list builds = 3
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
287883.83642066

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0