# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_001
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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_162736908871_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8018.8057   -8018.8057        -8160        -8160       273.15       273.15    121268.81    121268.81    1243.6194    1243.6194 
    1000   -7861.6884   -7861.6884   -8001.2988   -8001.2988    270.08584    270.08584    124424.07    124424.07   -69.222464   -69.222464 
Loop time of 260.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.493 hours/ns, 3.832 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    | 260        | 260        | 260        |   0.0 | 99.63
Neigh   | 0.078304   | 0.078304   | 0.078304   |   0.0 |  0.03
Comm    | 0.14318    | 0.14318    | 0.14318    |   0.0 |  0.05
Output  | 0.00022365 | 0.00022365 | 0.00022365 |   0.0 |  0.00
Modify  | 0.65286    | 0.65286    | 0.65286    |   0.0 |  0.25
Other   |            | 0.09806    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4951.00 ave        4951 max        4951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218394.0 ave      218394 max      218394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218394
Ave neighs/atom = 54.598500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7861.6884   -7861.6884   -8001.2988   -8001.2988    270.08584    270.08584    124424.07    124424.07   -69.222464   -69.222464 
    2000   -7872.7643   -7872.7643   -8008.2327   -8008.2327    262.07269    262.07269    124325.98    124325.98   -253.49619   -253.49619 
Loop time of 260.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.303 hours/ns, 3.842 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    | 259.31     | 259.31     | 259.31     |   0.0 | 99.62
Neigh   | 0.11762    | 0.11762    | 0.11762    |   0.0 |  0.05
Comm    | 0.12958    | 0.12958    | 0.12958    |   0.0 |  0.05
Output  | 0.00026243 | 0.00026243 | 0.00026243 |   0.0 |  0.00
Modify  | 0.64109    | 0.64109    | 0.64109    |   0.0 |  0.25
Other   |            | 0.09722    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4863.00 ave        4863 max        4863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218104.0 ave      218104 max      218104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218104
Ave neighs/atom = 54.526000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7872.7643   -7872.7643   -8008.2327   -8008.2327    262.07269    262.07269    124325.98    124325.98   -253.49619   -253.49619 
    3000   -7869.1601   -7869.1601   -8009.5603   -8009.5603    271.61381    271.61381    124199.29    124199.29    57.589478    57.589478 
Loop time of 260.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.494 hours/ns, 3.832 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    | 259.99     | 259.99     | 259.99     |   0.0 | 99.62
Neigh   | 0.11788    | 0.11788    | 0.11788    |   0.0 |  0.05
Comm    | 0.12979    | 0.12979    | 0.12979    |   0.0 |  0.05
Output  | 0.00021571 | 0.00021571 | 0.00021571 |   0.0 |  0.00
Modify  | 0.63973    | 0.63973    | 0.63973    |   0.0 |  0.25
Other   |            | 0.0968     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4848.00 ave        4848 max        4848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217790.0 ave      217790 max      217790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217790
Ave neighs/atom = 54.447500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7869.1601   -7869.1601   -8009.5603   -8009.5603    271.61381    271.61381    124199.29    124199.29    57.589478    57.589478 
    4000   -7872.3595   -7872.3595   -8014.6777   -8014.6777    275.32427    275.32427     124092.7     124092.7    218.50456    218.50456 
Loop time of 261.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.668 hours/ns, 3.823 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    | 260.62     | 260.62     | 260.62     |   0.0 | 99.62
Neigh   | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.05
Comm    | 0.13021    | 0.13021    | 0.13021    |   0.0 |  0.05
Output  | 0.00025907 | 0.00025907 | 0.00025907 |   0.0 |  0.00
Modify  | 0.64111    | 0.64111    | 0.64111    |   0.0 |  0.25
Other   |            | 0.09736    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4899.00 ave        4899 max        4899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218042.0 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.510500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7872.3595   -7872.3595   -8014.6777   -8014.6777    275.32427    275.32427     124092.7     124092.7    218.50456    218.50456 
    5000   -7867.1723   -7867.1723    -8008.468    -8008.468    273.34612    273.34612    124376.08    124376.08   -401.53062   -401.53062 
Loop time of 260.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.377 hours/ns, 3.838 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    | 259.57     | 259.57     | 259.57     |   0.0 | 99.62
Neigh   | 0.1175     | 0.1175     | 0.1175     |   0.0 |  0.05
Comm    | 0.12983    | 0.12983    | 0.12983    |   0.0 |  0.05
Output  | 0.00017532 | 0.00017532 | 0.00017532 |   0.0 |  0.00
Modify  | 0.64317    | 0.64317    | 0.64317    |   0.0 |  0.25
Other   |            | 0.09638    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4794.00 ave        4794 max        4794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218344.0 ave      218344 max      218344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218344
Ave neighs/atom = 54.586000
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 = 271.852616786075, Press = -83.7080585208182
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7867.1723   -7867.1723    -8008.468    -8008.468    273.34612    273.34612    124376.08    124376.08   -401.53062   -401.53062 
    6000   -7869.2897   -7869.2897   -8010.8563   -8010.8563    273.87015    273.87015    124160.59    124160.59    298.52368    298.52368 
Loop time of 261.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.638 hours/ns, 3.824 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.49     | 260.49     | 260.49     |   0.0 | 99.61
Neigh   | 0.11778    | 0.11778    | 0.11778    |   0.0 |  0.05
Comm    | 0.13148    | 0.13148    | 0.13148    |   0.0 |  0.05
Output  | 0.00017919 | 0.00017919 | 0.00017919 |   0.0 |  0.00
Modify  | 0.66318    | 0.66318    | 0.66318    |   0.0 |  0.25
Other   |            | 0.09785    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4900.00 ave        4900 max        4900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217926.0 ave      217926 max      217926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217926
Ave neighs/atom = 54.481500
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 = 273.558751417803, Press = -7.80707379366787
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7869.2897   -7869.2897   -8010.8563   -8010.8563    273.87015    273.87015    124160.59    124160.59    298.52368    298.52368 
    7000   -7871.0015   -7871.0015   -8012.7374   -8012.7374    274.19767    274.19767    124252.99    124252.99   -234.25967   -234.25967 
Loop time of 261.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.692 hours/ns, 3.821 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    | 260.68     | 260.68     | 260.68     |   0.0 | 99.61
Neigh   | 0.11777    | 0.11777    | 0.11777    |   0.0 |  0.05
Comm    | 0.12874    | 0.12874    | 0.12874    |   0.0 |  0.05
Output  | 0.00017884 | 0.00017884 | 0.00017884 |   0.0 |  0.00
Modify  | 0.66474    | 0.66474    | 0.66474    |   0.0 |  0.25
Other   |            | 0.0966     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4852.00 ave        4852 max        4852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218064.0 ave      218064 max      218064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218064
Ave neighs/atom = 54.516000
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 = 273.427927455317, Press = 6.78457161229246
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7871.0015   -7871.0015   -8012.7374   -8012.7374    274.19767    274.19767    124252.99    124252.99   -234.25967   -234.25967 
    8000   -7873.0846   -7873.0846   -8013.2948   -8013.2948    271.24626    271.24626    124195.24    124195.24   -68.851137   -68.851137 
Loop time of 261.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.568 hours/ns, 3.828 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    | 260.23     | 260.23     | 260.23     |   0.0 | 99.61
Neigh   | 0.11812    | 0.11812    | 0.11812    |   0.0 |  0.05
Comm    | 0.13102    | 0.13102    | 0.13102    |   0.0 |  0.05
Output  | 0.00017675 | 0.00017675 | 0.00017675 |   0.0 |  0.00
Modify  | 0.66594    | 0.66594    | 0.66594    |   0.0 |  0.25
Other   |            | 0.09781    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4884.00 ave        4884 max        4884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218064.0 ave      218064 max      218064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218064
Ave neighs/atom = 54.516000
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 = 273.363030056225, Press = -7.28104001328567
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7873.0846   -7873.0846   -8013.2948   -8013.2948    271.24626    271.24626    124195.24    124195.24   -68.851137   -68.851137 
    9000   -7864.0736   -7864.0736   -8009.0555   -8009.0555    280.47721    280.47721    124221.43    124221.43    204.31265    204.31265 
Loop time of 263.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.095 hours/ns, 3.800 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    | 262.13     | 262.13     | 262.13     |   0.0 | 99.62
Neigh   | 0.11836    | 0.11836    | 0.11836    |   0.0 |  0.04
Comm    | 0.13226    | 0.13226    | 0.13226    |   0.0 |  0.05
Output  | 0.00018195 | 0.00018195 | 0.00018195 |   0.0 |  0.00
Modify  | 0.66589    | 0.66589    | 0.66589    |   0.0 |  0.25
Other   |            | 0.09548    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4814.00 ave        4814 max        4814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217974.0 ave      217974 max      217974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217974
Ave neighs/atom = 54.493500
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 = 273.44708862639, Press = 1.61295615710885
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7864.0736   -7864.0736   -8009.0555   -8009.0555    280.47721    280.47721    124221.43    124221.43    204.31265    204.31265 
   10000    -7873.705    -7873.705   -8011.8537   -8011.8537    267.25815    267.25815    124243.14    124243.14   -164.99998   -164.99998 
Loop time of 261.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.635 hours/ns, 3.824 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    | 260.48     | 260.48     | 260.48     |   0.0 | 99.61
Neigh   | 0.11798    | 0.11798    | 0.11798    |   0.0 |  0.05
Comm    | 0.12917    | 0.12917    | 0.12917    |   0.0 |  0.05
Output  | 0.00017757 | 0.00017757 | 0.00017757 |   0.0 |  0.00
Modify  | 0.66461    | 0.66461    | 0.66461    |   0.0 |  0.25
Other   |            | 0.09701    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4935.00 ave        4935 max        4935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218042.0 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.510500
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 = 273.449681861603, Press = -2.93107742586599
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7873.705    -7873.705   -8011.8537   -8011.8537    267.25815    267.25815    124243.14    124243.14   -164.99998   -164.99998 
   11000   -7874.8637   -7874.8637    -8014.053    -8014.053    269.27109    269.27109    124050.94    124050.94    469.26875    469.26875 
Loop time of 261.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.723 hours/ns, 3.820 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    | 260.79     | 260.79     | 260.79     |   0.0 | 99.61
Neigh   | 0.11799    | 0.11799    | 0.11799    |   0.0 |  0.05
Comm    | 0.13114    | 0.13114    | 0.13114    |   0.0 |  0.05
Output  | 0.00017756 | 0.00017756 | 0.00017756 |   0.0 |  0.00
Modify  | 0.66396    | 0.66396    | 0.66396    |   0.0 |  0.25
Other   |            | 0.09694    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217768.0 ave      217768 max      217768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217768
Ave neighs/atom = 54.442000
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 = 273.221131858469, Press = 2.55345881738643
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7874.8637   -7874.8637    -8014.053    -8014.053    269.27109    269.27109    124050.94    124050.94    469.26875    469.26875 
   12000   -7872.8183   -7872.8183   -8011.7373   -8011.7373    268.74821    268.74821    124379.11    124379.11   -620.84124   -620.84124 
Loop time of 262.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.827 hours/ns, 3.814 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    | 261.17     | 261.17     | 261.17     |   0.0 | 99.62
Neigh   | 0.11753    | 0.11753    | 0.11753    |   0.0 |  0.04
Comm    | 0.12861    | 0.12861    | 0.12861    |   0.0 |  0.05
Output  | 0.00018028 | 0.00018028 | 0.00018028 |   0.0 |  0.00
Modify  | 0.66488    | 0.66488    | 0.66488    |   0.0 |  0.25
Other   |            | 0.09636    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217752.0 ave      217752 max      217752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217752
Ave neighs/atom = 54.438000
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 = 273.073279241939, Press = -1.28012062967002
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7872.8183   -7872.8183   -8011.7373   -8011.7373    268.74821    268.74821    124379.11    124379.11   -620.84124   -620.84124 
   13000   -7872.3499   -7872.3499   -8011.3104   -8011.3104    268.82833    268.82833    124184.33    124184.33     126.6497     126.6497 
Loop time of 261.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.631 hours/ns, 3.825 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    | 260.46     | 260.46     | 260.46     |   0.0 | 99.61
Neigh   | 0.11819    | 0.11819    | 0.11819    |   0.0 |  0.05
Comm    | 0.13004    | 0.13004    | 0.13004    |   0.0 |  0.05
Output  | 0.00022587 | 0.00022587 | 0.00022587 |   0.0 |  0.00
Modify  | 0.66432    | 0.66432    | 0.66432    |   0.0 |  0.25
Other   |            | 0.09735    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4905.00 ave        4905 max        4905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218136.0 ave      218136 max      218136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218136
Ave neighs/atom = 54.534000
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
124202.39762522

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0