# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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  -24774.402     -24774.402     -25077.505     -25077.505      293.15         293.15         285074.73      285074.73      1135.664       1135.664     
      1000  -24447.576     -24447.576     -24773.503     -24773.503      315.22397      315.22397      287747.45      287747.45     -576.57916     -576.57916    
Loop time of 147.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.587 ns/day, 40.871 hours/ns, 6.796 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    | 145.22     | 145.22     | 145.22     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23296    | 0.23296    | 0.23296    |   0.0 |  0.16
Output  | 0.00029023 | 0.00029023 | 0.00029023 |   0.0 |  0.00
Modify  | 1.5112     | 1.5112     | 1.5112     |   0.0 |  1.03
Other   |            | 0.1732     |            |       |  0.12

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:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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  -24447.576     -24447.576     -24773.503     -24773.503      315.22397      315.22397      287747.45      287747.45     -576.57916     -576.57916    
      2000  -24460.13      -24460.13      -24752.9       -24752.9        283.15588      283.15588      287497.74      287497.74      363.00711      363.00711    
Loop time of 149.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.578 ns/day, 41.558 hours/ns, 6.684 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    | 147.5      | 147.5      | 147.5      |   0.0 | 98.59
Neigh   | 0.19327    | 0.19327    | 0.19327    |   0.0 |  0.13
Comm    | 0.23793    | 0.23793    | 0.23793    |   0.0 |  0.16
Output  | 0.00037206 | 0.00037206 | 0.00037206 |   0.0 |  0.00
Modify  | 1.5054     | 1.5054     | 1.5054     |   0.0 |  1.01
Other   |            | 0.1724     |            |       |  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:       282624 ave      282624 max      282624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282624
Ave neighs/atom = 35.328
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  -24460.13      -24460.13      -24752.9       -24752.9        283.15588      283.15588      287497.74      287497.74      363.00711      363.00711    
      3000  -24449.882     -24449.882     -24760.597     -24760.597      300.51231      300.51231      287547.36      287547.36      48.411009      48.411009    
Loop time of 137.175 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.104 hours/ns, 7.290 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    | 135.3      | 135.3      | 135.3      |   0.0 | 98.63
Neigh   | 0.18259    | 0.18259    | 0.18259    |   0.0 |  0.13
Comm    | 0.22582    | 0.22582    | 0.22582    |   0.0 |  0.16
Output  | 0.00033049 | 0.00033049 | 0.00033049 |   0.0 |  0.00
Modify  | 1.3097     | 1.3097     | 1.3097     |   0.0 |  0.95
Other   |            | 0.1567     |            |       |  0.11

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:       282822 ave      282822 max      282822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282822
Ave neighs/atom = 35.35275
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  -24449.882     -24449.882     -24760.597     -24760.597      300.51231      300.51231      287547.36      287547.36      48.411009      48.411009    
      4000  -24442.611     -24442.611     -24765.415     -24765.415      312.20447      312.20447      287897.4       287897.4       109.68177      109.68177    
Loop time of 136.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.632 ns/day, 37.947 hours/ns, 7.320 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    | 134.74     | 134.74     | 134.74     |   0.0 | 98.63
Neigh   | 0.18229    | 0.18229    | 0.18229    |   0.0 |  0.13
Comm    | 0.22447    | 0.22447    | 0.22447    |   0.0 |  0.16
Output  | 0.00033175 | 0.00033175 | 0.00033175 |   0.0 |  0.00
Modify  | 1.3057     | 1.3057     | 1.3057     |   0.0 |  0.96
Other   |            | 0.1557     |            |       |  0.11

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:       281910 ave      281910 max      281910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281910
Ave neighs/atom = 35.23875
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  -24442.611     -24442.611     -24765.415     -24765.415      312.20447      312.20447      287897.4       287897.4       109.68177      109.68177    
      5000  -24469.48      -24469.48      -24766.383     -24766.383      287.15401      287.15401      287666.33      287666.33      29.924772      29.924772    
Loop time of 136.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.633 ns/day, 37.914 hours/ns, 7.327 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    | 134.62     | 134.62     | 134.62     |   0.0 | 98.63
Neigh   | 0.18238    | 0.18238    | 0.18238    |   0.0 |  0.13
Comm    | 0.22505    | 0.22505    | 0.22505    |   0.0 |  0.16
Output  | 0.00024059 | 0.00024059 | 0.00024059 |   0.0 |  0.00
Modify  | 1.3102     | 1.3102     | 1.3102     |   0.0 |  0.96
Other   |            | 0.1561     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6723 ave        6723 max        6723 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:       281752 ave      281752 max      281752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281752
Ave neighs/atom = 35.219
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 = 287.32316339551, Press = 38.4483103955865
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  -24469.48      -24469.48      -24766.383     -24766.383      287.15401      287.15401      287666.33      287666.33      29.924772      29.924772    
      6000  -24456.104     -24456.104     -24756.239     -24756.239      290.27939      290.27939      287705.26      287705.26     -103.13821     -103.13821    
Loop time of 135.005 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.501 hours/ns, 7.407 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    | 133.14     | 133.14     | 133.14     |   0.0 | 98.62
Neigh   | 0.18026    | 0.18026    | 0.18026    |   0.0 |  0.13
Comm    | 0.21705    | 0.21705    | 0.21705    |   0.0 |  0.16
Output  | 0.0002445  | 0.0002445  | 0.0002445  |   0.0 |  0.00
Modify  | 1.3184     | 1.3184     | 1.3184     |   0.0 |  0.98
Other   |            | 0.1536     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6723 ave        6723 max        6723 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:       282648 ave      282648 max      282648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282648
Ave neighs/atom = 35.331
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 = 291.816283604196, Press = 2.12614133617592
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  -24456.104     -24456.104     -24756.239     -24756.239      290.27939      290.27939      287705.26      287705.26     -103.13821     -103.13821    
      7000  -24466.797     -24466.797     -24764.552     -24764.552      287.97757      287.97757      287429.46      287429.46      323.52728      323.52728    
Loop time of 135.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.770 hours/ns, 7.354 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    | 134.08     | 134.08     | 134.08     |   0.0 | 98.61
Neigh   | 0.18149    | 0.18149    | 0.18149    |   0.0 |  0.13
Comm    | 0.22064    | 0.22064    | 0.22064    |   0.0 |  0.16
Output  | 0.00024369 | 0.00024369 | 0.00024369 |   0.0 |  0.00
Modify  | 1.3356     | 1.3356     | 1.3356     |   0.0 |  0.98
Other   |            | 0.1567     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6720 ave        6720 max        6720 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:       282410 ave      282410 max      282410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282410
Ave neighs/atom = 35.30125
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 = 292.843506053429, Press = -0.470203930811608
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  -24466.797     -24466.797     -24764.552     -24764.552      287.97757      287.97757      287429.46      287429.46      323.52728      323.52728    
      8000  -24463.174     -24463.174     -24767.65      -24767.65       294.47738      294.47738      287553.59      287553.59      233.16225      233.16225    
Loop time of 136.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.816 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    | 134.24     | 134.24     | 134.24     |   0.0 | 98.61
Neigh   | 0.18161    | 0.18161    | 0.18161    |   0.0 |  0.13
Comm    | 0.2219     | 0.2219     | 0.2219     |   0.0 |  0.16
Output  | 0.00029643 | 0.00029643 | 0.00029643 |   0.0 |  0.00
Modify  | 1.3353     | 1.3353     | 1.3353     |   0.0 |  0.98
Other   |            | 0.1549     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6723 ave        6723 max        6723 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:       281338 ave      281338 max      281338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281338
Ave neighs/atom = 35.16725
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 = 293.086597808339, Press = 1.89354039972967
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  -24463.174     -24463.174     -24767.65      -24767.65       294.47738      294.47738      287553.59      287553.59      233.16225      233.16225    
      9000  -24456.149     -24456.149     -24759.303     -24759.303      293.20002      293.20002      287463.52      287463.52      286.64747      286.64747    
Loop time of 135.927 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.636 ns/day, 37.757 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    | 134.1      | 134.1      | 134.1      |   0.0 | 98.66
Neigh   | 0.12087    | 0.12087    | 0.12087    |   0.0 |  0.09
Comm    | 0.21892    | 0.21892    | 0.21892    |   0.0 |  0.16
Output  | 0.00024544 | 0.00024544 | 0.00024544 |   0.0 |  0.00
Modify  | 1.3331     | 1.3331     | 1.3331     |   0.0 |  0.98
Other   |            | 0.1549     |            |       |  0.11

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:       281262 ave      281262 max      281262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281262
Ave neighs/atom = 35.15775
Neighbor list builds = 2
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 = 292.895842978151, Press = 3.15291813112359
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  -24456.149     -24456.149     -24759.303     -24759.303      293.20002      293.20002      287463.52      287463.52      286.64747      286.64747    
     10000  -24465.174     -24465.174     -24764.982     -24764.982      289.963        289.963        287609.39      287609.39     -42.844784     -42.844784    
Loop time of 136.219 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.839 hours/ns, 7.341 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    | 134.32     | 134.32     | 134.32     |   0.0 | 98.61
Neigh   | 0.18153    | 0.18153    | 0.18153    |   0.0 |  0.13
Comm    | 0.22193    | 0.22193    | 0.22193    |   0.0 |  0.16
Output  | 0.00024977 | 0.00024977 | 0.00024977 |   0.0 |  0.00
Modify  | 1.3353     | 1.3353     | 1.3353     |   0.0 |  0.98
Other   |            | 0.1551     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6720 ave        6720 max        6720 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:       281770 ave      281770 max      281770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281770
Ave neighs/atom = 35.22125
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 = 293.099930100728, Press = 1.06289893265314
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  -24465.174     -24465.174     -24764.982     -24764.982      289.963        289.963        287609.39      287609.39     -42.844784     -42.844784    
     11000  -24464.99      -24464.99      -24771.348     -24771.348      296.29764      296.29764      287786.34      287786.34     -87.45723      -87.45723     
Loop time of 136.266 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.852 hours/ns, 7.339 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    | 134.37     | 134.37     | 134.37     |   0.0 | 98.61
Neigh   | 0.18144    | 0.18144    | 0.18144    |   0.0 |  0.13
Comm    | 0.22098    | 0.22098    | 0.22098    |   0.0 |  0.16
Output  | 0.00025069 | 0.00025069 | 0.00025069 |   0.0 |  0.00
Modify  | 1.3343     | 1.3343     | 1.3343     |   0.0 |  0.98
Other   |            | 0.1551     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6723 ave        6723 max        6723 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:       282322 ave      282322 max      282322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282322
Ave neighs/atom = 35.29025
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 = 293.151299953244, Press = 0.444239151400441
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  -24464.99      -24464.99      -24771.348     -24771.348      296.29764      296.29764      287786.34      287786.34     -87.45723      -87.45723     
     12000  -24462.677     -24462.677     -24768.832     -24768.832      296.10149      296.10149      287703.02      287703.02      18.159052      18.159052    
Loop time of 136.162 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.823 hours/ns, 7.344 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    | 134.27     | 134.27     | 134.27     |   0.0 | 98.61
Neigh   | 0.18128    | 0.18128    | 0.18128    |   0.0 |  0.13
Comm    | 0.22244    | 0.22244    | 0.22244    |   0.0 |  0.16
Output  | 0.00025479 | 0.00025479 | 0.00025479 |   0.0 |  0.00
Modify  | 1.3357     | 1.3357     | 1.3357     |   0.0 |  0.98
Other   |            | 0.1554     |            |       |  0.11

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:       281698 ave      281698 max      281698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281698
Ave neighs/atom = 35.21225
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 = 293.027916838132, Press = 0.500987817264493
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  -24462.677     -24462.677     -24768.832     -24768.832      296.10149      296.10149      287703.02      287703.02      18.159052      18.159052    
     13000  -24464.234     -24464.234     -24766.42      -24766.42       292.263        292.263        287663.94      287663.94      0.60986039     0.60986039   
Loop time of 137.407 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.629 ns/day, 38.169 hours/ns, 7.278 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    | 135.5      | 135.5      | 135.5      |   0.0 | 98.61
Neigh   | 0.1829     | 0.1829     | 0.1829     |   0.0 |  0.13
Comm    | 0.22365    | 0.22365    | 0.22365    |   0.0 |  0.16
Output  | 0.00024434 | 0.00024434 | 0.00024434 |   0.0 |  0.00
Modify  | 1.345      | 1.345      | 1.345      |   0.0 |  0.98
Other   |            | 0.157      |            |       |  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:       281908 ave      281908 max      281908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281908
Ave neighs/atom = 35.2385
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 = 292.974660080448, Press = 0.7418567582817
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  -24464.234     -24464.234     -24766.42      -24766.42       292.263        292.263        287663.94      287663.94      0.60986039     0.60986039   
     14000  -24457.24      -24457.24      -24764.6       -24764.6        297.26725      297.26725      287955.67      287955.67     -391.14227     -391.14227    
Loop time of 142.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.581 hours/ns, 7.018 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    | 140.48     | 140.48     | 140.48     |   0.0 | 98.59
Neigh   | 0.18628    | 0.18628    | 0.18628    |   0.0 |  0.13
Comm    | 0.2305     | 0.2305     | 0.2305     |   0.0 |  0.16
Output  | 0.00065989 | 0.00065989 | 0.00065989 |   0.0 |  0.00
Modify  | 1.4321     | 1.4321     | 1.4321     |   0.0 |  1.01
Other   |            | 0.1633     |            |       |  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:       282324 ave      282324 max      282324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282324
Ave neighs/atom = 35.2905
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 = 292.906842241343, Press = 0.922034956760835
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  -24457.24      -24457.24      -24764.6       -24764.6        297.26725      297.26725      287955.67      287955.67     -391.14227     -391.14227    
     15000  -24465.712     -24465.712     -24765.475     -24765.475      289.92008      289.92008      287966.45      287966.45     -325.55497     -325.55497    
Loop time of 151.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.571 ns/day, 42.039 hours/ns, 6.608 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    | 149.15     | 149.15     | 149.15     |   0.0 | 98.55
Neigh   | 0.19404    | 0.19404    | 0.19404    |   0.0 |  0.13
Comm    | 0.24389    | 0.24389    | 0.24389    |   0.0 |  0.16
Output  | 0.00034144 | 0.00034144 | 0.00034144 |   0.0 |  0.00
Modify  | 1.5811     | 1.5811     | 1.5811     |   0.0 |  1.04
Other   |            | 0.1751     |            |       |  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:       282008 ave      282008 max      282008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282008
Ave neighs/atom = 35.251
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 = 292.895979321559, Press = 0.177190674582409
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  -24465.712     -24465.712     -24765.475     -24765.475      289.92008      289.92008      287966.45      287966.45     -325.55497     -325.55497    
     16000  -24455.552     -24455.552     -24763.948     -24763.948      298.26934      298.26934      288039.87      288039.87     -373.45902     -373.45902    
Loop time of 157.179 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.661 hours/ns, 6.362 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    | 154.88     | 154.88     | 154.88     |   0.0 | 98.54
Neigh   | 0.19766    | 0.19766    | 0.19766    |   0.0 |  0.13
Comm    | 0.2527     | 0.2527     | 0.2527     |   0.0 |  0.16
Output  | 0.00025468 | 0.00025468 | 0.00025468 |   0.0 |  0.00
Modify  | 1.6646     | 1.6646     | 1.6646     |   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:           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:       281652 ave      281652 max      281652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281652
Ave neighs/atom = 35.2065
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 = 292.882489112544, Press = -0.124706854254861
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  -24455.552     -24455.552     -24763.948     -24763.948      298.26934      298.26934      288039.87      288039.87     -373.45902     -373.45902    
     17000  -24455.449     -24455.449     -24765.805     -24765.805      300.16454      300.16454      287967.6       287967.6      -297.80175     -297.80175    
Loop time of 140.526 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.035 hours/ns, 7.116 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    | 138.6      | 138.6      | 138.6      |   0.0 | 98.63
Neigh   | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.09
Comm    | 0.23164    | 0.23164    | 0.23164    |   0.0 |  0.16
Output  | 0.0002513  | 0.0002513  | 0.0002513  |   0.0 |  0.00
Modify  | 1.4093     | 1.4093     | 1.4093     |   0.0 |  1.00
Other   |            | 0.1626     |            |       |  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:       281846 ave      281846 max      281846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281846
Ave neighs/atom = 35.23075
Neighbor list builds = 2
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 = 292.828841448342, Press = -0.305325558218365
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  -24455.449     -24455.449     -24765.805     -24765.805      300.16454      300.16454      287967.6       287967.6      -297.80175     -297.80175    
     18000  -24454.229     -24454.229     -24762.676     -24762.676      298.31904      298.31904      287728.82      287728.82      22.689471      22.689471    
Loop time of 136.704 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.632 ns/day, 37.973 hours/ns, 7.315 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    | 134.84     | 134.84     | 134.84     |   0.0 | 98.64
Neigh   | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.09
Comm    | 0.22598    | 0.22598    | 0.22598    |   0.0 |  0.17
Output  | 0.00024958 | 0.00024958 | 0.00024958 |   0.0 |  0.00
Modify  | 1.3557     | 1.3557     | 1.3557     |   0.0 |  0.99
Other   |            | 0.1583     |            |       |  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:       281946 ave      281946 max      281946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281946
Ave neighs/atom = 35.24325
Neighbor list builds = 2
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 = 292.847244426964, Press = -0.458963278202019
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  -24454.229     -24454.229     -24762.676     -24762.676      298.31904      298.31904      287728.82      287728.82      22.689471      22.689471    
     19000  -24454.689     -24454.689     -24759.601     -24759.601      294.89986      294.89986      287552.39      287552.39      191.08973      191.08973    
Loop time of 143.326 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.813 hours/ns, 6.977 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    | 141.27     | 141.27     | 141.27     |   0.0 | 98.57
Neigh   | 0.18866    | 0.18866    | 0.18866    |   0.0 |  0.13
Comm    | 0.23437    | 0.23437    | 0.23437    |   0.0 |  0.16
Output  | 0.00037345 | 0.00037345 | 0.00037345 |   0.0 |  0.00
Modify  | 1.4636     | 1.4636     | 1.4636     |   0.0 |  1.02
Other   |            | 0.166      |            |       |  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:       282080 ave      282080 max      282080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282080
Ave neighs/atom = 35.26
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 = 292.956793844812, Press = -0.521663026981733
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  -24454.689     -24454.689     -24759.601     -24759.601      294.89986      294.89986      287552.39      287552.39      191.08973      191.08973    
     20000  -24465.585     -24465.585     -24768.626     -24768.626      293.08991      293.08991      287301.22      287301.22      517.54367      517.54367    
Loop time of 156.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.553 ns/day, 43.409 hours/ns, 6.399 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    | 153.97     | 153.97     | 153.97     |   0.0 | 98.53
Neigh   | 0.19648    | 0.19648    | 0.19648    |   0.0 |  0.13
Comm    | 0.25228    | 0.25228    | 0.25228    |   0.0 |  0.16
Output  | 0.00024663 | 0.00024663 | 0.00024663 |   0.0 |  0.00
Modify  | 1.6691     | 1.6691     | 1.6691     |   0.0 |  1.07
Other   |            | 0.1818     |            |       |  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:       281404 ave      281404 max      281404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281404
Ave neighs/atom = 35.1755
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 = 293.030812090961, Press = -0.38853582956464
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  -24465.585     -24465.585     -24768.626     -24768.626      293.08991      293.08991      287301.22      287301.22      517.54367      517.54367    
     21000  -24455.134     -24455.134     -24763.015     -24763.015      297.77087      297.77087      287718.52      287718.52      80.549953      80.549953    
Loop time of 146.535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.590 ns/day, 40.704 hours/ns, 6.824 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    | 144.44     | 144.44     | 144.44     |   0.0 | 98.57
Neigh   | 0.18928    | 0.18928    | 0.18928    |   0.0 |  0.13
Comm    | 0.23541    | 0.23541    | 0.23541    |   0.0 |  0.16
Output  | 0.00024893 | 0.00024893 | 0.00024893 |   0.0 |  0.00
Modify  | 1.5019     | 1.5019     | 1.5019     |   0.0 |  1.02
Other   |            | 0.1668     |            |       |  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:       281906 ave      281906 max      281906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281906
Ave neighs/atom = 35.23825
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
287695.776937436

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0