# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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  -24795.081     -24795.081     -25077.505     -25077.505      273.15         273.15         285074.73      285074.73      1058.1799      1058.1799    
      1000  -24491.434     -24491.434     -24797.006     -24797.006      295.53842      295.53842      287702.55      287702.55     -786.8027      -786.8027     
Loop time of 132.102 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.654 ns/day, 36.695 hours/ns, 7.570 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    | 130.43     | 130.43     | 130.43     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20876    | 0.20876    | 0.20876    |   0.0 |  0.16
Output  | 0.00028547 | 0.00028547 | 0.00028547 |   0.0 |  0.00
Modify  | 1.3053     | 1.3053     | 1.3053     |   0.0 |  0.99
Other   |            | 0.1614     |            |       |  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 = 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  -24491.434     -24491.434     -24797.006     -24797.006      295.53842      295.53842      287702.55      287702.55     -786.8027      -786.8027     
      2000  -24502.943     -24502.943     -24776.557     -24776.557      264.63001      264.63001      287345.75      287345.75      314.40542      314.40542    
Loop time of 126.645 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.682 ns/day, 35.179 hours/ns, 7.896 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    | 124.85     | 124.85     | 124.85     |   0.0 | 98.58
Neigh   | 0.15804    | 0.15804    | 0.15804    |   0.0 |  0.12
Comm    | 0.20719    | 0.20719    | 0.20719    |   0.0 |  0.16
Output  | 0.00027594 | 0.00027594 | 0.00027594 |   0.0 |  0.00
Modify  | 1.2713     | 1.2713     | 1.2713     |   0.0 |  1.00
Other   |            | 0.1575     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6573 ave        6573 max        6573 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       266490 ave      266490 max      266490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266490
Ave neighs/atom = 33.31125
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  -24502.943     -24502.943     -24776.557     -24776.557      264.63001      264.63001      287345.75      287345.75      314.40542      314.40542    
      3000  -24492.65      -24492.65      -24781.502     -24781.502      279.36705      279.36705      287377.39      287377.39      76.108448      76.108448    
Loop time of 138.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.602 hours/ns, 7.196 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    | 136.93     | 136.93     | 136.93     |   0.0 | 98.53
Neigh   | 0.11023    | 0.11023    | 0.11023    |   0.0 |  0.08
Comm    | 0.22705    | 0.22705    | 0.22705    |   0.0 |  0.16
Output  | 0.00027454 | 0.00027454 | 0.00027454 |   0.0 |  0.00
Modify  | 1.526      | 1.526      | 1.526      |   0.0 |  1.10
Other   |            | 0.1775     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6645 ave        6645 max        6645 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:       266356 ave      266356 max      266356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266356
Ave neighs/atom = 33.2945
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 = 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  -24492.65      -24492.65      -24781.502     -24781.502      279.36705      279.36705      287377.39      287377.39      76.108448      76.108448    
      4000  -24487.824     -24487.824     -24788.613     -24788.613      290.9113       290.9113       287830.95      287830.95     -93.076634     -93.076634    
Loop time of 139.309 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.697 hours/ns, 7.178 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    | 137.26     | 137.26     | 137.26     |   0.0 | 98.53
Neigh   | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.08
Comm    | 0.22734    | 0.22734    | 0.22734    |   0.0 |  0.16
Output  | 0.0002803  | 0.0002803  | 0.0002803  |   0.0 |  0.00
Modify  | 1.5396     | 1.5396     | 1.5396     |   0.0 |  1.11
Other   |            | 0.1761     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6600 ave        6600 max        6600 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:       266134 ave      266134 max      266134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266134
Ave neighs/atom = 33.26675
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 = 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  -24487.824     -24487.824     -24788.613     -24788.613      290.9113       290.9113       287830.95      287830.95     -93.076634     -93.076634    
      5000  -24511.558     -24511.558     -24791.238     -24791.238      270.49594      270.49594      287525.06      287525.06     -47.920252     -47.920252    
Loop time of 144.751 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.597 ns/day, 40.209 hours/ns, 6.908 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    | 142.5      | 142.5      | 142.5      |   0.0 | 98.44
Neigh   | 0.17237    | 0.17237    | 0.17237    |   0.0 |  0.12
Comm    | 0.2382     | 0.2382     | 0.2382     |   0.0 |  0.16
Output  | 0.00037469 | 0.00037469 | 0.00037469 |   0.0 |  0.00
Modify  | 1.6586     | 1.6586     | 1.6586     |   0.0 |  1.15
Other   |            | 0.1854     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6634 ave        6634 max        6634 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:       266856 ave      266856 max      266856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266856
Ave neighs/atom = 33.357
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 = 267.47530223865, Press = -61.0935306136801
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  -24511.558     -24511.558     -24791.238     -24791.238      270.49594      270.49594      287525.06      287525.06     -47.920252     -47.920252    
      6000  -24496.972     -24496.972     -24779.52      -24779.52       273.26961      273.26961      287387.39      287387.39      92.87285       92.87285     
Loop time of 144.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.597 ns/day, 40.189 hours/ns, 6.912 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    | 142.41     | 142.41     | 142.41     |   0.0 | 98.43
Neigh   | 0.17153    | 0.17153    | 0.17153    |   0.0 |  0.12
Comm    | 0.23513    | 0.23513    | 0.23513    |   0.0 |  0.16
Output  | 0.00035631 | 0.00035631 | 0.00035631 |   0.0 |  0.00
Modify  | 1.678      | 1.678      | 1.678      |   0.0 |  1.16
Other   |            | 0.1844     |            |       |  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:       266094 ave      266094 max      266094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266094
Ave neighs/atom = 33.26175
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 = 271.921563225292, Press = -5.94467228280893
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  -24496.972     -24496.972     -24779.52      -24779.52       273.26961      273.26961      287387.39      287387.39      92.87285       92.87285     
      7000  -24509.433     -24509.433     -24787.749     -24787.749      269.17766      269.17766      287273.38      287273.38      228.29835      228.29835    
Loop time of 144.561 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.598 ns/day, 40.156 hours/ns, 6.918 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    | 142.32     | 142.32     | 142.32     |   0.0 | 98.45
Neigh   | 0.11513    | 0.11513    | 0.11513    |   0.0 |  0.08
Comm    | 0.23437    | 0.23437    | 0.23437    |   0.0 |  0.16
Output  | 0.00024383 | 0.00024383 | 0.00024383 |   0.0 |  0.00
Modify  | 1.6986     | 1.6986     | 1.6986     |   0.0 |  1.18
Other   |            | 0.1875     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6575 ave        6575 max        6575 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:       266298 ave      266298 max      266298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266298
Ave neighs/atom = 33.28725
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 = 272.845205210448, Press = 4.62853187654181
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  -24509.433     -24509.433     -24787.749     -24787.749      269.17766      269.17766      287273.38      287273.38      228.29835      228.29835    
      8000  -24507.058     -24507.058     -24788.033     -24788.033      271.74891      271.74891      287723.8       287723.8      -259.58873     -259.58873    
Loop time of 144.737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.597 ns/day, 40.205 hours/ns, 6.909 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    | 142.46     | 142.46     | 142.46     |   0.0 | 98.43
Neigh   | 0.17329    | 0.17329    | 0.17329    |   0.0 |  0.12
Comm    | 0.23535    | 0.23535    | 0.23535    |   0.0 |  0.16
Output  | 0.00023944 | 0.00023944 | 0.00023944 |   0.0 |  0.00
Modify  | 1.6783     | 1.6783     | 1.6783     |   0.0 |  1.16
Other   |            | 0.1861     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6633 ave        6633 max        6633 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:       266912 ave      266912 max      266912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266912
Ave neighs/atom = 33.364
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 = 273.079895034339, Press = -1.78770276766308
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  -24507.058     -24507.058     -24788.033     -24788.033      271.74891      271.74891      287723.8       287723.8      -259.58873     -259.58873    
      9000  -24497.328     -24497.328     -24779.643     -24779.643      273.0445       273.0445       287452.8       287452.8       100.38736      100.38736    
Loop time of 144.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.597 ns/day, 40.177 hours/ns, 6.914 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    | 142.45     | 142.45     | 142.45     |   0.0 | 98.49
Neigh   | 0.11407    | 0.11407    | 0.11407    |   0.0 |  0.08
Comm    | 0.23188    | 0.23188    | 0.23188    |   0.0 |  0.16
Output  | 0.00023914 | 0.00023914 | 0.00023914 |   0.0 |  0.00
Modify  | 1.6522     | 1.6522     | 1.6522     |   0.0 |  1.14
Other   |            | 0.1838     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6603 ave        6603 max        6603 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:       266494 ave      266494 max      266494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266494
Ave neighs/atom = 33.31175
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 = 272.907148814906, Press = -1.17293987268569
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  -24497.328     -24497.328     -24779.643     -24779.643      273.0445       273.0445       287452.8       287452.8       100.38736      100.38736    
     10000  -24508.176     -24508.176     -24788.224     -24788.224      270.85208      270.85208      287250.63      287250.63      161.12435      161.12435    
Loop time of 126.901 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.681 ns/day, 35.250 hours/ns, 7.880 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    | 125.12     | 125.12     | 125.12     |   0.0 | 98.60
Neigh   | 0.10525    | 0.10525    | 0.10525    |   0.0 |  0.08
Comm    | 0.20593    | 0.20593    | 0.20593    |   0.0 |  0.16
Output  | 0.00024024 | 0.00024024 | 0.00024024 |   0.0 |  0.00
Modify  | 1.313      | 1.313      | 1.313      |   0.0 |  1.03
Other   |            | 0.1576     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6609 ave        6609 max        6609 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:       266296 ave      266296 max      266296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266296
Ave neighs/atom = 33.287
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 = 273.087210755145, Press = -1.78642036944152
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  -24508.176     -24508.176     -24788.224     -24788.224      270.85208      270.85208      287250.63      287250.63      161.12435      161.12435    
     11000  -24509.419     -24509.419     -24793.349     -24793.349      274.60617      274.60617      287359.74      287359.74      301.95323      301.95323    
Loop time of 127.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.680 ns/day, 35.287 hours/ns, 7.872 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    | 125.2      | 125.2      | 125.2      |   0.0 | 98.56
Neigh   | 0.15777    | 0.15777    | 0.15777    |   0.0 |  0.12
Comm    | 0.20756    | 0.20756    | 0.20756    |   0.0 |  0.16
Output  | 0.00024191 | 0.00024191 | 0.00024191 |   0.0 |  0.00
Modify  | 1.3061     | 1.3061     | 1.3061     |   0.0 |  1.03
Other   |            | 0.1562     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6623 ave        6623 max        6623 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:       266916 ave      266916 max      266916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266916
Ave neighs/atom = 33.3645
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 = 273.170198738662, Press = 1.1786802738429
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  -24509.419     -24509.419     -24793.349     -24793.349      274.60617      274.60617      287359.74      287359.74      301.95323      301.95323    
     12000  -24507.672     -24507.672     -24785.698     -24785.698      268.89625      268.89625      287790.47      287790.47     -340.18009     -340.18009    
Loop time of 126.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.681 ns/day, 35.217 hours/ns, 7.888 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    | 124.96     | 124.96     | 124.96     |   0.0 | 98.56
Neigh   | 0.15744    | 0.15744    | 0.15744    |   0.0 |  0.12
Comm    | 0.20499    | 0.20499    | 0.20499    |   0.0 |  0.16
Output  | 0.00023707 | 0.00023707 | 0.00023707 |   0.0 |  0.00
Modify  | 1.3049     | 1.3049     | 1.3049     |   0.0 |  1.03
Other   |            | 0.1563     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6591 ave        6591 max        6591 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:       266520 ave      266520 max      266520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266520
Ave neighs/atom = 33.315
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
287503.452661968

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0