# 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 0 0) 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 0 0) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 47.4215 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.822 ns/day, 13.173 hours/ns, 21.088 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.254     | 47.254     | 47.254     |   0.0 | 99.65
Neigh   | 0.017171   | 0.017171   | 0.017171   |   0.0 |  0.04
Comm    | 0.021202   | 0.021202   | 0.021202   |   0.0 |  0.04
Output  | 8.4469e-05 | 8.4469e-05 | 8.4469e-05 |   0.0 |  0.00
Modify  | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.25
Other   |            | 0.01047    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4951 ave        4951 max        4951 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:       218394 ave      218394 max      218394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218394
Ave neighs/atom = 54.5985
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 = 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 49.6293 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.741 ns/day, 13.786 hours/ns, 20.149 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.456     | 49.456     | 49.456     |   0.0 | 99.65
Neigh   | 0.026205   | 0.026205   | 0.026205   |   0.0 |  0.05
Comm    | 0.019241   | 0.019241   | 0.019241   |   0.0 |  0.04
Output  | 6.4291e-05 | 6.4291e-05 | 6.4291e-05 |   0.0 |  0.00
Modify  | 0.11773    | 0.11773    | 0.11773    |   0.0 |  0.24
Other   |            | 0.00992    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4863 ave        4863 max        4863 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:       218104 ave      218104 max      218104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218104
Ave neighs/atom = 54.526
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.6855 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.802 hours/ns, 20.127 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.513     | 49.513     | 49.513     |   0.0 | 99.65
Neigh   | 0.025894   | 0.025894   | 0.025894   |   0.0 |  0.05
Comm    | 0.019287   | 0.019287   | 0.019287   |   0.0 |  0.04
Output  | 6.6154e-05 | 6.6154e-05 | 6.6154e-05 |   0.0 |  0.00
Modify  | 0.11756    | 0.11756    | 0.11756    |   0.0 |  0.24
Other   |            | 0.009884   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4848 ave        4848 max        4848 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:       217790 ave      217790 max      217790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217790
Ave neighs/atom = 54.4475
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.7156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.738 ns/day, 13.810 hours/ns, 20.114 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.543     | 49.543     | 49.543     |   0.0 | 99.65
Neigh   | 0.025866   | 0.025866   | 0.025866   |   0.0 |  0.05
Comm    | 0.019426   | 0.019426   | 0.019426   |   0.0 |  0.04
Output  | 7.2135e-05 | 7.2135e-05 | 7.2135e-05 |   0.0 |  0.00
Modify  | 0.11741    | 0.11741    | 0.11741    |   0.0 |  0.24
Other   |            | 0.009921   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4899 ave        4899 max        4899 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:       218042 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.5105
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.4742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.743 hours/ns, 20.213 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.302     | 49.302     | 49.302     |   0.0 | 99.65
Neigh   | 0.026061   | 0.026061   | 0.026061   |   0.0 |  0.05
Comm    | 0.019004   | 0.019004   | 0.019004   |   0.0 |  0.04
Output  | 4.8171e-05 | 4.8171e-05 | 4.8171e-05 |   0.0 |  0.00
Modify  | 0.11753    | 0.11753    | 0.11753    |   0.0 |  0.24
Other   |            | 0.009846   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4794 ave        4794 max        4794 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:       218344 ave      218344 max      218344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218344
Ave neighs/atom = 54.586
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.801 hours/ns, 20.127 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.507     | 49.507     | 49.507     |   0.0 | 99.64
Neigh   | 0.026112   | 0.026112   | 0.026112   |   0.0 |  0.05
Comm    | 0.019312   | 0.019312   | 0.019312   |   0.0 |  0.04
Output  | 5.2909e-05 | 5.2909e-05 | 5.2909e-05 |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.24
Other   |            | 0.009908   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4900 ave        4900 max        4900 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:       217926 ave      217926 max      217926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217926
Ave neighs/atom = 54.4815
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.6652 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.796 hours/ns, 20.135 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.489     | 49.489     | 49.489     |   0.0 | 99.65
Neigh   | 0.026209   | 0.026209   | 0.026209   |   0.0 |  0.05
Comm    | 0.01913    | 0.01913    | 0.01913    |   0.0 |  0.04
Output  | 4.8651e-05 | 4.8651e-05 | 4.8651e-05 |   0.0 |  0.00
Modify  | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.24
Other   |            | 0.009884   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4852 ave        4852 max        4852 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:       218064 ave      218064 max      218064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218064
Ave neighs/atom = 54.516
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.4839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.746 hours/ns, 20.209 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.308     | 49.308     | 49.308     |   0.0 | 99.64
Neigh   | 0.02609    | 0.02609    | 0.02609    |   0.0 |  0.05
Comm    | 0.019329   | 0.019329   | 0.019329   |   0.0 |  0.04
Output  | 4.8672e-05 | 4.8672e-05 | 4.8672e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.24
Other   |            | 0.009878   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4884 ave        4884 max        4884 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:       218064 ave      218064 max      218064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218064
Ave neighs/atom = 54.516
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.795 hours/ns, 20.136 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.487     | 49.487     | 49.487     |   0.0 | 99.65
Neigh   | 0.025947   | 0.025947   | 0.025947   |   0.0 |  0.05
Comm    | 0.019301   | 0.019301   | 0.019301   |   0.0 |  0.04
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.24
Other   |            | 0.009906   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4814 ave        4814 max        4814 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:       217974 ave      217974 max      217974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217974
Ave neighs/atom = 54.4935
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.6396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.463     | 49.463     | 49.463     |   0.0 | 99.64
Neigh   | 0.026127   | 0.026127   | 0.026127   |   0.0 |  0.05
Comm    | 0.019245   | 0.019245   | 0.019245   |   0.0 |  0.04
Output  | 3.2341e-05 | 3.2341e-05 | 3.2341e-05 |   0.0 |  0.00
Modify  | 0.12137    | 0.12137    | 0.12137    |   0.0 |  0.24
Other   |            | 0.009882   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4935 ave        4935 max        4935 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:       218042 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.5105
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.7029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.738 ns/day, 13.806 hours/ns, 20.120 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.526     | 49.526     | 49.526     |   0.0 | 99.64
Neigh   | 0.025996   | 0.025996   | 0.025996   |   0.0 |  0.05
Comm    | 0.019397   | 0.019397   | 0.019397   |   0.0 |  0.04
Output  | 5.333e-05  | 5.333e-05  | 5.333e-05  |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  0.24
Other   |            | 0.009923   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4857 ave        4857 max        4857 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:       217768 ave      217768 max      217768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217768
Ave neighs/atom = 54.442
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.752 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.820 hours/ns, 20.100 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.576     | 49.576     | 49.576     |   0.0 | 99.65
Neigh   | 0.02587    | 0.02587    | 0.02587    |   0.0 |  0.05
Comm    | 0.019102   | 0.019102   | 0.019102   |   0.0 |  0.04
Output  | 5.5515e-05 | 5.5515e-05 | 5.5515e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.24
Other   |            | 0.009887   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4807 ave        4807 max        4807 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:       217752 ave      217752 max      217752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217752
Ave neighs/atom = 54.438
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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 49.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.801 hours/ns, 20.128 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.506     | 49.506     | 49.506     |   0.0 | 99.64
Neigh   | 0.026156   | 0.026156   | 0.026156   |   0.0 |  0.05
Comm    | 0.019461   | 0.019461   | 0.019461   |   0.0 |  0.04
Output  | 5.0144e-05 | 5.0144e-05 | 5.0144e-05 |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.24
Other   |            | 0.009948   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4905 ave        4905 max        4905 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:       218136 ave      218136 max      218136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218136
Ave neighs/atom = 54.534
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