# 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 = 0.012 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_KimKoLee_2020_NaSn__MO_329881861557_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_329881861557_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 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      1213.1403      1213.1403    
      1000  -24403.764     -24403.764     -24748.945     -24748.945      333.84632      333.84632      287931.57      287931.57     -536.44474     -536.44474    
Loop time of 120.876 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 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    | 119.15     | 119.15     | 119.15     |   0.0 | 98.57
Neigh   | 0.0522     | 0.0522     | 0.0522     |   0.0 |  0.04
Comm    | 0.20786    | 0.20786    | 0.20786    |   0.0 |  0.17
Output  | 0.00029578 | 0.00029578 | 0.00029578 |   0.0 |  0.00
Modify  | 1.3069     | 1.3069     | 1.3069     |   0.0 |  1.08
Other   |            | 0.1581     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6565 ave        6565 max        6565 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:       265856 ave      265856 max      265856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265856
Ave neighs/atom = 33.232
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      333.84632      333.84632      287931.57      287931.57     -536.44474     -536.44474    
      2000  -24417.139     -24417.139     -24729.453     -24729.453      302.05786      302.05786      287734.55      287734.55      286.71663      286.71663    
Loop time of 115.017 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.751 ns/day, 31.949 hours/ns, 8.694 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    | 113.23     | 113.23     | 113.23     |   0.0 | 98.44
Neigh   | 0.15725    | 0.15725    | 0.15725    |   0.0 |  0.14
Comm    | 0.20242    | 0.20242    | 0.20242    |   0.0 |  0.18
Output  | 0.00027986 | 0.00027986 | 0.00027986 |   0.0 |  0.00
Modify  | 1.2751     | 1.2751     | 1.2751     |   0.0 |  1.11
Other   |            | 0.1553     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6544 ave        6544 max        6544 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:       265632 ave      265632 max      265632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265632
Ave neighs/atom = 33.204
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      302.05786      302.05786      287734.55      287734.55      286.71663      286.71663    
      3000  -24407.269     -24407.269     -24738.728     -24738.728      320.57543      320.57543      287836.47      287836.47     -128.59684     -128.59684    
Loop time of 115.326 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.749 ns/day, 32.035 hours/ns, 8.671 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    | 113.53     | 113.53     | 113.53     |   0.0 | 98.45
Neigh   | 0.15742    | 0.15742    | 0.15742    |   0.0 |  0.14
Comm    | 0.20435    | 0.20435    | 0.20435    |   0.0 |  0.18
Output  | 0.00027993 | 0.00027993 | 0.00027993 |   0.0 |  0.00
Modify  | 1.2753     | 1.2753     | 1.2753     |   0.0 |  1.11
Other   |            | 0.1549     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6572 ave        6572 max        6572 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:       265810 ave      265810 max      265810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265810
Ave neighs/atom = 33.22625
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      320.57543      320.57543      287836.47      287836.47     -128.59684     -128.59684    
      4000  -24397.665     -24397.665     -24741.728     -24741.728      332.76536      332.76536      288200.48      288200.48     -20.513549     -20.513549    
Loop time of 115.317 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.749 ns/day, 32.032 hours/ns, 8.672 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    | 113.53     | 113.53     | 113.53     |   0.0 | 98.45
Neigh   | 0.1574     | 0.1574     | 0.1574     |   0.0 |  0.14
Comm    | 0.20282    | 0.20282    | 0.20282    |   0.0 |  0.18
Output  | 0.00028028 | 0.00028028 | 0.00028028 |   0.0 |  0.00
Modify  | 1.2738     | 1.2738     | 1.2738     |   0.0 |  1.10
Other   |            | 0.1557     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6529 ave        6529 max        6529 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:       265728 ave      265728 max      265728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265728
Ave neighs/atom = 33.216
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -24397.665     -24397.665     -24741.728     -24741.728      332.76536      332.76536      288200.48      288200.48     -20.513549     -20.513549    
      5000  -24427.189     -24427.189     -24741.705     -24741.705      304.18793      304.18793      287899.05      287899.05     -25.516754     -25.516754    
Loop time of 115.415 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.749 ns/day, 32.060 hours/ns, 8.664 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    | 113.62     | 113.62     | 113.62     |   0.0 | 98.45
Neigh   | 0.15719    | 0.15719    | 0.15719    |   0.0 |  0.14
Comm    | 0.20327    | 0.20327    | 0.20327    |   0.0 |  0.18
Output  | 0.00023958 | 0.00023958 | 0.00023958 |   0.0 |  0.00
Modify  | 1.2787     | 1.2787     | 1.2787     |   0.0 |  1.11
Other   |            | 0.1551     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6580 ave        6580 max        6580 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:       265646 ave      265646 max      265646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265646
Ave neighs/atom = 33.20575
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 = 307.487577866325, Press = 1.46556547185963
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      304.18793      304.18793      287899.05      287899.05     -25.516754     -25.516754    
      6000  -24415.464     -24415.464     -24733.461     -24733.461      307.55513      307.55513      287870.83      287870.83     -101.79273     -101.79273    
Loop time of 115.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.748 ns/day, 32.071 hours/ns, 8.661 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    | 113.63     | 113.63     | 113.63     |   0.0 | 98.42
Neigh   | 0.15738    | 0.15738    | 0.15738    |   0.0 |  0.14
Comm    | 0.20402    | 0.20402    | 0.20402    |   0.0 |  0.18
Output  | 0.00024775 | 0.00024775 | 0.00024775 |   0.0 |  0.00
Modify  | 1.3118     | 1.3118     | 1.3118     |   0.0 |  1.14
Other   |            | 0.1558     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6566 ave        6566 max        6566 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:       265752 ave      265752 max      265752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265752
Ave neighs/atom = 33.219
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 = 311.757908811524, Press = 4.0008932157489
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      307.55513      307.55513      287870.83      287870.83     -101.79273     -101.79273    
      7000  -24423.679     -24423.679     -24741.205     -24741.205      307.09927      307.09927      287788.73      287788.73      129.79674      129.79674    
Loop time of 131.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.656 ns/day, 36.578 hours/ns, 7.594 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    | 129.5      | 129.5      | 129.5      |   0.0 | 98.34
Neigh   | 0.17375    | 0.17375    | 0.17375    |   0.0 |  0.13
Comm    | 0.23383    | 0.23383    | 0.23383    |   0.0 |  0.18
Output  | 0.00033201 | 0.00033201 | 0.00033201 |   0.0 |  0.00
Modify  | 1.5997     | 1.5997     | 1.5997     |   0.0 |  1.21
Other   |            | 0.1779     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6580 ave        6580 max        6580 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:       265418 ave      265418 max      265418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265418
Ave neighs/atom = 33.17725
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 = 312.864403884443, Press = -2.24322127905382
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      307.09927      307.09927      287788.73      287788.73      129.79674      129.79674    
      8000  -24419.488     -24419.488     -24746.517     -24746.517      316.29038      316.29038      287884.13      287884.13      53.101483      53.101483    
Loop time of 135.476 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.638 ns/day, 37.632 hours/ns, 7.381 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    | 133.21     | 133.21     | 133.21     |   0.0 | 98.33
Neigh   | 0.17532    | 0.17532    | 0.17532    |   0.0 |  0.13
Comm    | 0.2381     | 0.2381     | 0.2381     |   0.0 |  0.18
Output  | 0.00032589 | 0.00032589 | 0.00032589 |   0.0 |  0.00
Modify  | 1.6682     | 1.6682     | 1.6682     |   0.0 |  1.23
Other   |            | 0.1828     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6611 ave        6611 max        6611 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:       266024 ave      266024 max      266024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266024
Ave neighs/atom = 33.253
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 = 313.062072758144, Press = -1.30022363559056
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      316.29038      316.29038      287884.13      287884.13      53.101483      53.101483    
      9000  -24415.342     -24415.342     -24738.619     -24738.619      312.66176      312.66176      287706.01      287706.01      181.73928      181.73928    
Loop time of 135.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.638 ns/day, 37.627 hours/ns, 7.382 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    | 133.19     | 133.19     | 133.19     |   0.0 | 98.32
Neigh   | 0.17475    | 0.17475    | 0.17475    |   0.0 |  0.13
Comm    | 0.23805    | 0.23805    | 0.23805    |   0.0 |  0.18
Output  | 0.00025086 | 0.00025086 | 0.00025086 |   0.0 |  0.00
Modify  | 1.6744     | 1.6744     | 1.6744     |   0.0 |  1.24
Other   |            | 0.1816     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6553 ave        6553 max        6553 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:       265564 ave      265564 max      265564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265564
Ave neighs/atom = 33.1955
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 = 312.862576677494, Press = -2.94272363234461
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      312.66176      312.66176      287706.01      287706.01      181.73928      181.73928    
     10000  -24420.903     -24420.903     -24739.419     -24739.419      308.05677      308.05677      287950.35      287950.35     -147.51352     -147.51352    
Loop time of 135.206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.557 hours/ns, 7.396 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    | 132.95     | 132.95     | 132.95     |   0.0 | 98.33
Neigh   | 0.17587    | 0.17587    | 0.17587    |   0.0 |  0.13
Comm    | 0.23772    | 0.23772    | 0.23772    |   0.0 |  0.18
Output  | 0.00028211 | 0.00028211 | 0.00028211 |   0.0 |  0.00
Modify  | 1.6555     | 1.6555     | 1.6555     |   0.0 |  1.22
Other   |            | 0.1818     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6557 ave        6557 max        6557 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:       265776 ave      265776 max      265776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265776
Ave neighs/atom = 33.222
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 = 313.106792821397, Press = -4.57011800312428
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      308.05677      308.05677      287950.35      287950.35     -147.51352     -147.51352    
     11000  -24420.199     -24420.199     -24747.981     -24747.981      317.01868      317.01868      288073.4       288073.4      -273.71308     -273.71308    
Loop time of 128.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.748 hours/ns, 7.770 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    | 126.58     | 126.58     | 126.58     |   0.0 | 98.35
Neigh   | 0.16768    | 0.16768    | 0.16768    |   0.0 |  0.13
Comm    | 0.23168    | 0.23168    | 0.23168    |   0.0 |  0.18
Output  | 0.00023753 | 0.00023753 | 0.00023753 |   0.0 |  0.00
Modify  | 1.5451     | 1.5451     | 1.5451     |   0.0 |  1.20
Other   |            | 0.1724     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6581 ave        6581 max        6581 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:       265392 ave      265392 max      265392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265392
Ave neighs/atom = 33.174
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 = 313.125913925883, Press = -1.12816380495117
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      317.01868      317.01868      288073.4       288073.4      -273.71308     -273.71308    
     12000  -24416.536     -24416.536     -24748.944     -24748.944      321.4923       321.4923       288047.71      288047.71     -175.63237     -175.63237    
Loop time of 116.39 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.742 ns/day, 32.331 hours/ns, 8.592 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    | 114.54     | 114.54     | 114.54     |   0.0 | 98.41
Neigh   | 0.15899    | 0.15899    | 0.15899    |   0.0 |  0.14
Comm    | 0.20946    | 0.20946    | 0.20946    |   0.0 |  0.18
Output  | 0.00023818 | 0.00023818 | 0.00023818 |   0.0 |  0.00
Modify  | 1.3291     | 1.3291     | 1.3291     |   0.0 |  1.14
Other   |            | 0.1547     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6564 ave        6564 max        6564 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:       265946 ave      265946 max      265946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265946
Ave neighs/atom = 33.24325
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 = 312.99199075941, Press = -0.472655922951862
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      321.4923       321.4923       288047.71      288047.71     -175.63237     -175.63237    
     13000  -24420.377     -24420.377     -24748.027     -24748.027      316.89105      316.89105      287938.67      287938.67     -145.09672     -145.09672    
Loop time of 116.422 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.742 ns/day, 32.340 hours/ns, 8.589 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    | 114.57     | 114.57     | 114.57     |   0.0 | 98.41
Neigh   | 0.15763    | 0.15763    | 0.15763    |   0.0 |  0.14
Comm    | 0.21097    | 0.21097    | 0.21097    |   0.0 |  0.18
Output  | 0.0002597  | 0.0002597  | 0.0002597  |   0.0 |  0.00
Modify  | 1.3274     | 1.3274     | 1.3274     |   0.0 |  1.14
Other   |            | 0.1554     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6583 ave        6583 max        6583 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:       265834 ave      265834 max      265834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265834
Ave neighs/atom = 33.22925
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 = 312.937830499651, Press = -0.504937495035622
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      316.89105      316.89105      287938.67      287938.67     -145.09672     -145.09672    
     14000  -24412.194     -24412.194     -24742.006     -24742.006      318.98272      318.98272      287971.7       287971.7      -132.79777     -132.79777    
Loop time of 116.211 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.281 hours/ns, 8.605 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    | 114.36     | 114.36     | 114.36     |   0.0 | 98.41
Neigh   | 0.15796    | 0.15796    | 0.15796    |   0.0 |  0.14
Comm    | 0.20982    | 0.20982    | 0.20982    |   0.0 |  0.18
Output  | 0.00024046 | 0.00024046 | 0.00024046 |   0.0 |  0.00
Modify  | 1.3262     | 1.3262     | 1.3262     |   0.0 |  1.14
Other   |            | 0.1561     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6559 ave        6559 max        6559 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:       265516 ave      265516 max      265516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265516
Ave neighs/atom = 33.1895
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 = 312.885790532719, Press = 0.095320013150999
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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     -24742.006     -24742.006      318.98272      318.98272      287971.7       287971.7      -132.79777     -132.79777    
     15000  -24426.213     -24426.213     -24744.127     -24744.127      307.47514      307.47514      288025.15      288025.15     -231.91637     -231.91637    
Loop time of 116.346 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.318 hours/ns, 8.595 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    | 114.5      | 114.5      | 114.5      |   0.0 | 98.41
Neigh   | 0.15758    | 0.15758    | 0.15758    |   0.0 |  0.14
Comm    | 0.2098     | 0.2098     | 0.2098     |   0.0 |  0.18
Output  | 0.00024382 | 0.00024382 | 0.00024382 |   0.0 |  0.00
Modify  | 1.3265     | 1.3265     | 1.3265     |   0.0 |  1.14
Other   |            | 0.1552     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6581 ave        6581 max        6581 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:       265734 ave      265734 max      265734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265734
Ave neighs/atom = 33.21675
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 = 312.897022685449, Press = -0.0152637208271343
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -24426.213     -24426.213     -24744.127     -24744.127      307.47514      307.47514      288025.15      288025.15     -231.91637     -231.91637    
     16000  -24413.081     -24413.081     -24738.482     -24738.482      314.71588      314.71588      288208.23      288208.23     -416.25948     -416.25948    
Loop time of 131.869 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.655 ns/day, 36.630 hours/ns, 7.583 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    | 129.68     | 129.68     | 129.68     |   0.0 | 98.34
Neigh   | 0.17193    | 0.17193    | 0.17193    |   0.0 |  0.13
Comm    | 0.23128    | 0.23128    | 0.23128    |   0.0 |  0.18
Output  | 0.00032041 | 0.00032041 | 0.00032041 |   0.0 |  0.00
Modify  | 1.6112     | 1.6112     | 1.6112     |   0.0 |  1.22
Other   |            | 0.1774     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6515 ave        6515 max        6515 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:       265250 ave      265250 max      265250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265250
Ave neighs/atom = 33.15625
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 = 312.870974929513, Press = 0.424291981379696
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      314.71588      314.71588      288208.23      288208.23     -416.25948     -416.25948    
     17000  -24411.614     -24411.614     -24741.061     -24741.061      318.62857      318.62857      288125.2       288125.2      -325.23823     -325.23823    
Loop time of 116.504 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.742 ns/day, 32.362 hours/ns, 8.583 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    | 114.65     | 114.65     | 114.65     |   0.0 | 98.41
Neigh   | 0.1582     | 0.1582     | 0.1582     |   0.0 |  0.14
Comm    | 0.20952    | 0.20952    | 0.20952    |   0.0 |  0.18
Output  | 0.00024432 | 0.00024432 | 0.00024432 |   0.0 |  0.00
Modify  | 1.3312     | 1.3312     | 1.3312     |   0.0 |  1.14
Other   |            | 0.1551     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6573 ave        6573 max        6573 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:       265606 ave      265606 max      265606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265606
Ave neighs/atom = 33.20075
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 = 312.809208062297, Press = 0.970387957729105
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      318.62857      318.62857      288125.2       288125.2      -325.23823     -325.23823    
     18000  -24411.956     -24411.956     -24736.887     -24736.887      314.26118      314.26118      287968.64      287968.64     -116.57794     -116.57794    
Loop time of 118.726 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.728 ns/day, 32.979 hours/ns, 8.423 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    | 116.82     | 116.82     | 116.82     |   0.0 | 98.39
Neigh   | 0.16282    | 0.16282    | 0.16282    |   0.0 |  0.14
Comm    | 0.21435    | 0.21435    | 0.21435    |   0.0 |  0.18
Output  | 0.00028306 | 0.00028306 | 0.00028306 |   0.0 |  0.00
Modify  | 1.3711     | 1.3711     | 1.3711     |   0.0 |  1.15
Other   |            | 0.1577     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6570 ave        6570 max        6570 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:       265672 ave      265672 max      265672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265672
Ave neighs/atom = 33.209
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 = 312.853152878852, Press = 0.583532100559766
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      314.26118      314.26118      287968.64      287968.64     -116.57794     -116.57794    
     19000  -24415.741     -24415.741     -24737.905     -24737.905      311.58532      311.58532      287895.73      287895.73     -36.514779     -36.514779    
Loop time of 123.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.698 ns/day, 34.396 hours/ns, 8.076 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    | 121.81     | 121.81     | 121.81     |   0.0 | 98.38
Neigh   | 0.15833    | 0.15833    | 0.15833    |   0.0 |  0.13
Comm    | 0.21865    | 0.21865    | 0.21865    |   0.0 |  0.18
Output  | 0.00032063 | 0.00032063 | 0.00032063 |   0.0 |  0.00
Modify  | 1.4672     | 1.4672     | 1.4672     |   0.0 |  1.18
Other   |            | 0.167      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6522 ave        6522 max        6522 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:       265316 ave      265316 max      265316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265316
Ave neighs/atom = 33.1645
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 = 312.96842446368, Press = 1.17003664037734
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      311.58532      311.58532      287895.73      287895.73     -36.514779     -36.514779    
     20000  -24423.969     -24423.969     -24745.526     -24745.526      310.99828      310.99828      287823.99      287823.99      67.50406       67.50406     
Loop time of 121.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.709 hours/ns, 8.240 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    | 119.39     | 119.39     | 119.39     |   0.0 | 98.39
Neigh   | 0.16244    | 0.16244    | 0.16244    |   0.0 |  0.13
Comm    | 0.21749    | 0.21749    | 0.21749    |   0.0 |  0.18
Output  | 0.00028264 | 0.00028264 | 0.00028264 |   0.0 |  0.00
Modify  | 1.4168     | 1.4168     | 1.4168     |   0.0 |  1.17
Other   |            | 0.1615     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6579 ave        6579 max        6579 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:       265358 ave      265358 max      265358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265358
Ave neighs/atom = 33.16975
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 = 313.056932328247, Press = 1.14951100885884
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      310.99828      310.99828      287823.99      287823.99      67.50406       67.50406     
     21000  -24409.884     -24409.884     -24742.534     -24742.534      321.72636      321.72636      287858.03      287858.03      101.70552      101.70552    
Loop time of 132.196 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.654 ns/day, 36.721 hours/ns, 7.565 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    | 130        | 130        | 130        |   0.0 | 98.34
Neigh   | 0.1733     | 0.1733     | 0.1733     |   0.0 |  0.13
Comm    | 0.23323    | 0.23323    | 0.23323    |   0.0 |  0.18
Output  | 0.00024665 | 0.00024665 | 0.00024665 |   0.0 |  0.00
Modify  | 1.6065     | 1.6065     | 1.6065     |   0.0 |  1.22
Other   |            | 0.178      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6557 ave        6557 max        6557 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:       265124 ave      265124 max      265124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265124
Ave neighs/atom = 33.1405
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 = 313.059956567961, Press = 0.872042252532266
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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     -24742.534     -24742.534      321.72636      321.72636      287858.03      287858.03      101.70552      101.70552    
     22000  -24423.39      -24423.39      -24747.148     -24747.148      313.12614      313.12614      287868.27      287868.27      38.540962      38.540962    
Loop time of 127.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.678 ns/day, 35.406 hours/ns, 7.846 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    | 125.37     | 125.37     | 125.37     |   0.0 | 98.36
Neigh   | 0.1632     | 0.1632     | 0.1632     |   0.0 |  0.13
Comm    | 0.22169    | 0.22169    | 0.22169    |   0.0 |  0.17
Output  | 0.00023959 | 0.00023959 | 0.00023959 |   0.0 |  0.00
Modify  | 1.5299     | 1.5299     | 1.5299     |   0.0 |  1.20
Other   |            | 0.1727     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6585 ave        6585 max        6585 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:       265768 ave      265768 max      265768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265768
Ave neighs/atom = 33.221
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
287883.835333126

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0