# 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 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_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  -24774.402     -24774.402     -25077.505     -25077.505      293.15         293.15         285074.73      285074.73      1135.6601      1135.6601    
      1000  -24447.576     -24447.576     -24773.503     -24773.503      315.22398      315.22398      287747.45      287747.45     -576.57819     -576.57819    
Loop time of 122.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.008 hours/ns, 8.168 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    | 120.75     | 120.75     | 120.75     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20477    | 0.20477    | 0.20477    |   0.0 |  0.17
Output  | 0.00032779 | 0.00032779 | 0.00032779 |   0.0 |  0.00
Modify  | 1.3182     | 1.3182     | 1.3182     |   0.0 |  1.08
Other   |            | 0.1605     |            |       |  0.13

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 = 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  -24447.576     -24447.576     -24773.503     -24773.503      315.22398      315.22398      287747.45      287747.45     -576.57819     -576.57819    
      2000  -24460.131     -24460.131     -24752.9       -24752.9        283.1559       283.1559       287497.74      287497.74      363.00656      363.00656    
Loop time of 115.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.746 ns/day, 32.185 hours/ns, 8.631 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    | 114.09     | 114.09     | 114.09     |   0.0 | 98.47
Neigh   | 0.15709    | 0.15709    | 0.15709    |   0.0 |  0.14
Comm    | 0.19651    | 0.19651    | 0.19651    |   0.0 |  0.17
Output  | 0.00027562 | 0.00027562 | 0.00027562 |   0.0 |  0.00
Modify  | 1.2671     | 1.2671     | 1.2671     |   0.0 |  1.09
Other   |            | 0.1567     |            |       |  0.14

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:       266154 ave      266154 max      266154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266154
Ave neighs/atom = 33.26925
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  -24460.131     -24460.131     -24752.9       -24752.9        283.1559       283.1559       287497.74      287497.74      363.00656      363.00656    
      3000  -24449.882     -24449.882     -24760.597     -24760.597      300.5124       300.5124       287547.36      287547.36      48.4113        48.4113      
Loop time of 116.195 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.744 ns/day, 32.276 hours/ns, 8.606 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    | 114.42     | 114.42     | 114.42     |   0.0 | 98.47
Neigh   | 0.1572     | 0.1572     | 0.1572     |   0.0 |  0.14
Comm    | 0.19934    | 0.19934    | 0.19934    |   0.0 |  0.17
Output  | 0.00032014 | 0.00032014 | 0.00032014 |   0.0 |  0.00
Modify  | 1.2657     | 1.2657     | 1.2657     |   0.0 |  1.09
Other   |            | 0.1567     |            |       |  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:       265976 ave      265976 max      265976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265976
Ave neighs/atom = 33.247
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  -24449.882     -24449.882     -24760.597     -24760.597      300.5124       300.5124       287547.36      287547.36      48.4113        48.4113      
      4000  -24442.611     -24442.611     -24765.415     -24765.415      312.20445      312.20445      287897.4       287897.4       109.68561      109.68561    
Loop time of 116.21 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    | 114.43     | 114.43     | 114.43     |   0.0 | 98.47
Neigh   | 0.15709    | 0.15709    | 0.15709    |   0.0 |  0.14
Comm    | 0.19758    | 0.19758    | 0.19758    |   0.0 |  0.17
Output  | 0.00031997 | 0.00031997 | 0.00031997 |   0.0 |  0.00
Modify  | 1.2665     | 1.2665     | 1.2665     |   0.0 |  1.09
Other   |            | 0.1563     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6588 ave        6588 max        6588 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:       266136 ave      266136 max      266136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266136
Ave neighs/atom = 33.267
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  -24442.611     -24442.611     -24765.415     -24765.415      312.20445      312.20445      287897.4       287897.4       109.68561      109.68561    
      5000  -24469.48      -24469.48      -24766.383     -24766.383      287.15403      287.15403      287666.32      287666.32      29.930674      29.930674    
Loop time of 116.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.303 hours/ns, 8.599 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    | 114.51     | 114.51     | 114.51     |   0.0 | 98.47
Neigh   | 0.15714    | 0.15714    | 0.15714    |   0.0 |  0.14
Comm    | 0.19742    | 0.19742    | 0.19742    |   0.0 |  0.17
Output  | 0.00028147 | 0.00028147 | 0.00028147 |   0.0 |  0.00
Modify  | 1.2707     | 1.2707     | 1.2707     |   0.0 |  1.09
Other   |            | 0.1569     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6601 ave        6601 max        6601 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:       266150 ave      266150 max      266150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266150
Ave neighs/atom = 33.26875
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 = 287.323126785702, Press = 38.4474828732052
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  -24469.48      -24469.48      -24766.383     -24766.383      287.15403      287.15403      287666.32      287666.32      29.930674      29.930674    
      6000  -24456.104     -24456.104     -24756.239     -24756.239      290.27946      290.27946      287705.26      287705.26     -103.13002     -103.13002    
Loop time of 116.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.301 hours/ns, 8.600 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    | 114.47     | 114.47     | 114.47     |   0.0 | 98.44
Neigh   | 0.1573     | 0.1573     | 0.1573     |   0.0 |  0.14
Comm    | 0.19851    | 0.19851    | 0.19851    |   0.0 |  0.17
Output  | 0.0002354  | 0.0002354  | 0.0002354  |   0.0 |  0.00
Modify  | 1.3036     | 1.3036     | 1.3036     |   0.0 |  1.12
Other   |            | 0.1567     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6593 ave        6593 max        6593 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:       265960 ave      265960 max      265960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265960
Ave neighs/atom = 33.245
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 = 291.816287779922, Press = 2.1261384641324
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  -24456.104     -24456.104     -24756.239     -24756.239      290.27946      290.27946      287705.26      287705.26     -103.13002     -103.13002    
      7000  -24466.797     -24466.797     -24764.552     -24764.552      287.97754      287.97754      287429.46      287429.46      323.52836      323.52836    
Loop time of 116.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.744 ns/day, 32.276 hours/ns, 8.606 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    | 114.38     | 114.38     | 114.38     |   0.0 | 98.44
Neigh   | 0.1572     | 0.1572     | 0.1572     |   0.0 |  0.14
Comm    | 0.19641    | 0.19641    | 0.19641    |   0.0 |  0.17
Output  | 0.0002375  | 0.0002375  | 0.0002375  |   0.0 |  0.00
Modify  | 1.3032     | 1.3032     | 1.3032     |   0.0 |  1.12
Other   |            | 0.1577     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6567 ave        6567 max        6567 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:       266302 ave      266302 max      266302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266302
Ave neighs/atom = 33.28775
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 = 292.843506151349, Press = -0.470137216381254
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  -24466.797     -24466.797     -24764.552     -24764.552      287.97754      287.97754      287429.46      287429.46      323.52836      323.52836    
      8000  -24463.174     -24463.174     -24767.65      -24767.65       294.47733      294.47733      287553.59      287553.59      233.1611       233.1611     
Loop time of 116.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.317 hours/ns, 8.596 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    | 114.53     | 114.53     | 114.53     |   0.0 | 98.44
Neigh   | 0.15693    | 0.15693    | 0.15693    |   0.0 |  0.13
Comm    | 0.19812    | 0.19812    | 0.19812    |   0.0 |  0.17
Output  | 0.00023561 | 0.00023561 | 0.00023561 |   0.0 |  0.00
Modify  | 1.3019     | 1.3019     | 1.3019     |   0.0 |  1.12
Other   |            | 0.1564     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6628 ave        6628 max        6628 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:       266466 ave      266466 max      266466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266466
Ave neighs/atom = 33.30825
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 = 293.086600787088, Press = 1.89354912455975
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  -24463.174     -24463.174     -24767.65      -24767.65       294.47733      294.47733      287553.59      287553.59      233.1611       233.1611     
      9000  -24456.149     -24456.149     -24759.303     -24759.303      293.20012      293.20012      287463.52      287463.52      286.65028      286.65028    
Loop time of 116.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.744 ns/day, 32.267 hours/ns, 8.609 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    | 114.4      | 114.4      | 114.4      |   0.0 | 98.48
Neigh   | 0.10471    | 0.10471    | 0.10471    |   0.0 |  0.09
Comm    | 0.19676    | 0.19676    | 0.19676    |   0.0 |  0.17
Output  | 0.00023439 | 0.00023439 | 0.00023439 |   0.0 |  0.00
Modify  | 1.3049     | 1.3049     | 1.3049     |   0.0 |  1.12
Other   |            | 0.1563     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6561 ave        6561 max        6561 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:       266170 ave      266170 max      266170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266170
Ave neighs/atom = 33.27125
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 = 292.895843089897, Press = 3.15291413896152
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  -24456.149     -24456.149     -24759.303     -24759.303      293.20012      293.20012      287463.52      287463.52      286.65028      286.65028    
     10000  -24465.174     -24465.174     -24764.982     -24764.982      289.96301      289.96301      287609.39      287609.39     -42.848729     -42.848729    
Loop time of 124.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.694 ns/day, 34.564 hours/ns, 8.037 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    | 122.43     | 122.43     | 122.43     |   0.0 | 98.40
Neigh   | 0.16237    | 0.16237    | 0.16237    |   0.0 |  0.13
Comm    | 0.21282    | 0.21282    | 0.21282    |   0.0 |  0.17
Output  | 0.00023138 | 0.00023138 | 0.00023138 |   0.0 |  0.00
Modify  | 1.4525     | 1.4525     | 1.4525     |   0.0 |  1.17
Other   |            | 0.1683     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6562 ave        6562 max        6562 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:       265906 ave      265906 max      265906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265906
Ave neighs/atom = 33.23825
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.099930378021, Press = 1.06284573620895
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  -24465.174     -24465.174     -24764.982     -24764.982      289.96301      289.96301      287609.39      287609.39     -42.848729     -42.848729    
     11000  -24464.99      -24464.99      -24771.348     -24771.348      296.29772      296.29772      287786.33      287786.33     -87.445013     -87.445013    
Loop time of 116.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.298 hours/ns, 8.600 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    | 114.46     | 114.46     | 114.46     |   0.0 | 98.44
Neigh   | 0.15724    | 0.15724    | 0.15724    |   0.0 |  0.14
Comm    | 0.19882    | 0.19882    | 0.19882    |   0.0 |  0.17
Output  | 0.00028379 | 0.00028379 | 0.00028379 |   0.0 |  0.00
Modify  | 1.3035     | 1.3035     | 1.3035     |   0.0 |  1.12
Other   |            | 0.1565     |            |       |  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:       266204 ave      266204 max      266204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266204
Ave neighs/atom = 33.2755
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 = 293.151301918363, Press = 0.444170995748164
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  -24464.99      -24464.99      -24771.348     -24771.348      296.29772      296.29772      287786.33      287786.33     -87.445013     -87.445013    
     12000  -24462.677     -24462.677     -24768.832     -24768.832      296.10127      296.10127      287703.01      287703.01      18.171585      18.171585    
Loop time of 130.291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.663 ns/day, 36.192 hours/ns, 7.675 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    | 128.17     | 128.17     | 128.17     |   0.0 | 98.37
Neigh   | 0.1727     | 0.1727     | 0.1727     |   0.0 |  0.13
Comm    | 0.22109    | 0.22109    | 0.22109    |   0.0 |  0.17
Output  | 0.00023902 | 0.00023902 | 0.00023902 |   0.0 |  0.00
Modify  | 1.554      | 1.554      | 1.554      |   0.0 |  1.19
Other   |            | 0.1746     |            |       |  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:       266164 ave      266164 max      266164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266164
Ave neighs/atom = 33.2705
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 = 293.027917176437, Press = 0.501036953414554
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  -24462.677     -24462.677     -24768.832     -24768.832      296.10127      296.10127      287703.01      287703.01      18.171585      18.171585    
     13000  -24464.234     -24464.234     -24766.42      -24766.42       292.26318      292.26318      287663.94      287663.94      0.61592176     0.61592176   
Loop time of 123.588 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.330 hours/ns, 8.091 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    | 121.61     | 121.61     | 121.61     |   0.0 | 98.40
Neigh   | 0.16243    | 0.16243    | 0.16243    |   0.0 |  0.13
Comm    | 0.21466    | 0.21466    | 0.21466    |   0.0 |  0.17
Output  | 0.00031591 | 0.00031591 | 0.00031591 |   0.0 |  0.00
Modify  | 1.4362     | 1.4362     | 1.4362     |   0.0 |  1.16
Other   |            | 0.1636     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6590 ave        6590 max        6590 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:       265992 ave      265992 max      265992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265992
Ave neighs/atom = 33.249
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 = 292.974659454078, Press = 0.74194506081654
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  -24464.234     -24464.234     -24766.42      -24766.42       292.26318      292.26318      287663.94      287663.94      0.61592176     0.61592176   
     14000  -24457.24      -24457.24      -24764.6       -24764.6        297.2673       297.2673       287955.67      287955.67     -391.14008     -391.14008    
Loop time of 135.307 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.585 hours/ns, 7.391 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    | 133.07     | 133.07     | 133.07     |   0.0 | 98.35
Neigh   | 0.17187    | 0.17187    | 0.17187    |   0.0 |  0.13
Comm    | 0.22987    | 0.22987    | 0.22987    |   0.0 |  0.17
Output  | 0.00031614 | 0.00031614 | 0.00031614 |   0.0 |  0.00
Modify  | 1.6524     | 1.6524     | 1.6524     |   0.0 |  1.22
Other   |            | 0.18       |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6574 ave        6574 max        6574 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:       266162 ave      266162 max      266162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266162
Ave neighs/atom = 33.27025
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.90684312503, Press = 0.922139645499129
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  -24457.24      -24457.24      -24764.6       -24764.6        297.2673       297.2673       287955.67      287955.67     -391.14008     -391.14008    
     15000  -24465.712     -24465.712     -24765.475     -24765.475      289.92013      289.92013      287966.44      287966.44     -325.5335      -325.5335     
Loop time of 135.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.566 hours/ns, 7.394 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.01     | 133.01     | 133.01     |   0.0 | 98.35
Neigh   | 0.17296    | 0.17296    | 0.17296    |   0.0 |  0.13
Comm    | 0.23064    | 0.23064    | 0.23064    |   0.0 |  0.17
Output  | 0.00036235 | 0.00036235 | 0.00036235 |   0.0 |  0.00
Modify  | 1.6464     | 1.6464     | 1.6464     |   0.0 |  1.22
Other   |            | 0.1799     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6605 ave        6605 max        6605 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:       266090 ave      266090 max      266090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266090
Ave neighs/atom = 33.26125
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 = 292.895981000764, Press = 0.177323710081767
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  -24465.712     -24465.712     -24765.475     -24765.475      289.92013      289.92013      287966.44      287966.44     -325.5335      -325.5335     
     16000  -24455.552     -24455.552     -24763.948     -24763.948      298.26928      298.26928      288039.86      288039.86     -373.44283     -373.44283    
Loop time of 135.363 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.638 ns/day, 37.601 hours/ns, 7.388 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    | 133.11     | 133.11     | 133.11     |   0.0 | 98.34
Neigh   | 0.17169    | 0.17169    | 0.17169    |   0.0 |  0.13
Comm    | 0.23308    | 0.23308    | 0.23308    |   0.0 |  0.17
Output  | 0.00024724 | 0.00024724 | 0.00024724 |   0.0 |  0.00
Modify  | 1.6637     | 1.6637     | 1.6637     |   0.0 |  1.23
Other   |            | 0.1808     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6555 ave        6555 max        6555 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:       265750 ave      265750 max      265750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265750
Ave neighs/atom = 33.21875
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 = 292.882480394733, Press = -0.124626601499202
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  -24455.552     -24455.552     -24763.948     -24763.948      298.26928      298.26928      288039.86      288039.86     -373.44283     -373.44283    
     17000  -24455.449     -24455.449     -24765.805     -24765.805      300.16488      300.16488      287967.61      287967.61     -297.81448     -297.81448    
Loop time of 135.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.534 hours/ns, 7.401 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    | 132.95     | 132.95     | 132.95     |   0.0 | 98.39
Neigh   | 0.11457    | 0.11457    | 0.11457    |   0.0 |  0.08
Comm    | 0.22871    | 0.22871    | 0.22871    |   0.0 |  0.17
Output  | 0.00038407 | 0.00038407 | 0.00038407 |   0.0 |  0.00
Modify  | 1.652      | 1.652      | 1.652      |   0.0 |  1.22
Other   |            | 0.181      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6577 ave        6577 max        6577 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:       266478 ave      266478 max      266478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266478
Ave neighs/atom = 33.30975
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 = 292.828836460609, Press = -0.305201352713104
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  -24455.449     -24455.449     -24765.805     -24765.805      300.16488      300.16488      287967.61      287967.61     -297.81448     -297.81448    
     18000  -24454.229     -24454.229     -24762.676     -24762.676      298.31866      298.31866      287728.87      287728.87      22.620163      22.620163    
Loop time of 135.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.516 hours/ns, 7.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.9      | 132.9      | 132.9      |   0.0 | 98.40
Neigh   | 0.11572    | 0.11572    | 0.11572    |   0.0 |  0.09
Comm    | 0.22695    | 0.22695    | 0.22695    |   0.0 |  0.17
Output  | 0.00024288 | 0.00024288 | 0.00024288 |   0.0 |  0.00
Modify  | 1.6346     | 1.6346     | 1.6346     |   0.0 |  1.21
Other   |            | 0.181      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6584 ave        6584 max        6584 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:       265766 ave      265766 max      265766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265766
Ave neighs/atom = 33.22075
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 = 292.847239406929, Press = -0.458929234131702
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  -24454.229     -24454.229     -24762.676     -24762.676      298.31866      298.31866      287728.87      287728.87      22.620163      22.620163    
     19000  -24454.689     -24454.689     -24759.601     -24759.601      294.89965      294.89965      287552.43      287552.43      191.03307      191.03307    
Loop time of 134.364 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.643 ns/day, 37.323 hours/ns, 7.442 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.14     | 132.14     | 132.14     |   0.0 | 98.34
Neigh   | 0.17059    | 0.17059    | 0.17059    |   0.0 |  0.13
Comm    | 0.22825    | 0.22825    | 0.22825    |   0.0 |  0.17
Output  | 0.00036171 | 0.00036171 | 0.00036171 |   0.0 |  0.00
Modify  | 1.6423     | 1.6423     | 1.6423     |   0.0 |  1.22
Other   |            | 0.1823     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6531 ave        6531 max        6531 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:       266016 ave      266016 max      266016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266016
Ave neighs/atom = 33.252
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 = 292.956790309158, Press = -0.521860781689937
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  -24454.689     -24454.689     -24759.601     -24759.601      294.89965      294.89965      287552.43      287552.43      191.03307      191.03307    
     20000  -24465.585     -24465.585     -24768.626     -24768.626      293.08981      293.08981      287301.3       287301.3       517.43855      517.43855    
Loop time of 134.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.642 ns/day, 37.383 hours/ns, 7.430 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    | 132.35     | 132.35     | 132.35     |   0.0 | 98.34
Neigh   | 0.17183    | 0.17183    | 0.17183    |   0.0 |  0.13
Comm    | 0.22982    | 0.22982    | 0.22982    |   0.0 |  0.17
Output  | 0.00032659 | 0.00032659 | 0.00032659 |   0.0 |  0.00
Modify  | 1.6451     | 1.6451     | 1.6451     |   0.0 |  1.22
Other   |            | 0.182      |            |       |  0.14

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:       265894 ave      265894 max      265894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265894
Ave neighs/atom = 33.23675
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 = 293.030809282722, Press = -0.388704468048033
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  -24465.585     -24465.585     -24768.626     -24768.626      293.08981      293.08981      287301.3       287301.3       517.43855      517.43855    
     21000  -24455.134     -24455.134     -24763.015     -24763.015      297.7708       297.7708       287718.54      287718.54      80.522415      80.522415    
Loop time of 132.462 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.652 ns/day, 36.795 hours/ns, 7.549 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    | 130.28     | 130.28     | 130.28     |   0.0 | 98.36
Neigh   | 0.16754    | 0.16754    | 0.16754    |   0.0 |  0.13
Comm    | 0.22888    | 0.22888    | 0.22888    |   0.0 |  0.17
Output  | 0.00036413 | 0.00036413 | 0.00036413 |   0.0 |  0.00
Modify  | 1.6022     | 1.6022     | 1.6022     |   0.0 |  1.21
Other   |            | 0.1794     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6571 ave        6571 max        6571 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:       265932 ave      265932 max      265932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265932
Ave neighs/atom = 33.2415
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
287695.776489124

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0