# 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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  -7998.1292     -7998.1292     -8160          -8160           313.15         313.15         121268.81      121268.81      1425.7345      1425.7345    
      1000  -7815.0235     -7815.0235     -7974.5004     -7974.5004      308.51891      308.51891      125116.91      125116.91     -691.98361     -691.98361    
Loop time of 48.3549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.787 ns/day, 13.432 hours/ns, 20.680 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    | 48.18      | 48.18      | 48.18      |   0.0 | 99.64
Neigh   | 0.025718   | 0.025718   | 0.025718   |   0.0 |  0.05
Comm    | 0.019736   | 0.019736   | 0.019736   |   0.0 |  0.04
Output  | 0.00014676 | 0.00014676 | 0.00014676 |   0.0 |  0.00
Modify  | 0.11888    | 0.11888    | 0.11888    |   0.0 |  0.25
Other   |            | 0.01033    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4914 ave        4914 max        4914 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:       218846 ave      218846 max      218846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218846
Ave neighs/atom = 54.7115
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   
      1000  -7815.0235     -7815.0235     -7974.5004     -7974.5004      308.51891      308.51891      125116.91      125116.91     -691.98361     -691.98361    
      2000  -7827.5715     -7827.5715     -7985.0112     -7985.0112      304.57787      304.57787      124717.26      124717.26     -23.416356     -23.416356    
Loop time of 48.6798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.522 hours/ns, 20.542 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.499     | 48.499     | 48.499     |   0.0 | 99.63
Neigh   | 0.035148   | 0.035148   | 0.035148   |   0.0 |  0.07
Comm    | 0.018902   | 0.018902   | 0.018902   |   0.0 |  0.04
Output  | 7.6944e-05 | 7.6944e-05 | 7.6944e-05 |   0.0 |  0.00
Modify  | 0.11717    | 0.11717    | 0.11717    |   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:           4786 ave        4786 max        4786 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:       218568 ave      218568 max      218568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218568
Ave neighs/atom = 54.642
Neighbor list builds = 4
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  -7827.5715     -7827.5715     -7985.0112     -7985.0112      304.57787      304.57787      124717.26      124717.26     -23.416356     -23.416356    
      3000  -7826.2947     -7826.2947     -7987.4419     -7987.4419      311.75006      311.75006      124652.31      124652.31      4.9618451      4.9618451    
Loop time of 48.8106 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.770 ns/day, 13.558 hours/ns, 20.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.629     | 48.629     | 48.629     |   0.0 | 99.63
Neigh   | 0.034905   | 0.034905   | 0.034905   |   0.0 |  0.07
Comm    | 0.019043   | 0.019043   | 0.019043   |   0.0 |  0.04
Output  | 8.9619e-05 | 8.9619e-05 | 8.9619e-05 |   0.0 |  0.00
Modify  | 0.11728    | 0.11728    | 0.11728    |   0.0 |  0.24
Other   |            | 0.009847   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4840 ave        4840 max        4840 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:       218410 ave      218410 max      218410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218410
Ave neighs/atom = 54.6025
Neighbor list builds = 4
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   
      3000  -7826.2947     -7826.2947     -7987.4419     -7987.4419      311.75006      311.75006      124652.31      124652.31      4.9618451      4.9618451    
      4000  -7830.1115     -7830.1115     -7992.0583     -7992.0583      313.29695      313.29695      124669.59      124669.59     -280.24222     -280.24222    
Loop time of 48.8953 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.767 ns/day, 13.582 hours/ns, 20.452 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.723     | 48.723     | 48.723     |   0.0 | 99.65
Neigh   | 0.026223   | 0.026223   | 0.026223   |   0.0 |  0.05
Comm    | 0.018952   | 0.018952   | 0.018952   |   0.0 |  0.04
Output  | 5.7047e-05 | 5.7047e-05 | 5.7047e-05 |   0.0 |  0.00
Modify  | 0.11719    | 0.11719    | 0.11719    |   0.0 |  0.24
Other   |            | 0.009866   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4865 ave        4865 max        4865 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:       218210 ave      218210 max      218210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218210
Ave neighs/atom = 54.5525
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   
      4000  -7830.1115     -7830.1115     -7992.0583     -7992.0583      313.29695      313.29695      124669.59      124669.59     -280.24222     -280.24222    
      5000  -7825.243      -7825.243      -7987.4678     -7987.4678      313.83492      313.83492      124747.29      124747.29     -196.56716     -196.56716    
Loop time of 48.6823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.523 hours/ns, 20.541 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.509     | 48.509     | 48.509     |   0.0 | 99.64
Neigh   | 0.026521   | 0.026521   | 0.026521   |   0.0 |  0.05
Comm    | 0.01882    | 0.01882    | 0.01882    |   0.0 |  0.04
Output  | 6.7477e-05 | 6.7477e-05 | 6.7477e-05 |   0.0 |  0.00
Modify  | 0.11775    | 0.11775    | 0.11775    |   0.0 |  0.24
Other   |            | 0.009824   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4859 ave        4859 max        4859 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:       218478 ave      218478 max      218478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218478
Ave neighs/atom = 54.6195
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 = 311.726458383239, Press = 179.88468498614
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) = 4.227 | 4.227 | 4.227 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7825.243      -7825.243      -7987.4678     -7987.4678      313.83492      313.83492      124747.29      124747.29     -196.56716     -196.56716    
      6000  -7826.1421     -7826.1421     -7988.0654     -7988.0654      313.25161      313.25161      124771.23      124771.23     -288.89451     -288.89451    
Loop time of 48.8322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.769 ns/day, 13.564 hours/ns, 20.478 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.647     | 48.647     | 48.647     |   0.0 | 99.62
Neigh   | 0.0349     | 0.0349     | 0.0349     |   0.0 |  0.07
Comm    | 0.018968   | 0.018968   | 0.018968   |   0.0 |  0.04
Output  | 7.3428e-05 | 7.3428e-05 | 7.3428e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.25
Other   |            | 0.009903   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4851 ave        4851 max        4851 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:       218106 ave      218106 max      218106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218106
Ave neighs/atom = 54.5265
Neighbor list builds = 4
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 = 313.654461731012, Press = 16.7396901710876
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   
      6000  -7826.1421     -7826.1421     -7988.0654     -7988.0654      313.25161      313.25161      124771.23      124771.23     -288.89451     -288.89451    
      7000  -7828.2166     -7828.2166     -7990.8692     -7990.8692      314.6626       314.6626       124735.24      124735.24     -442.67303     -442.67303    
Loop time of 48.8635 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.573 hours/ns, 20.465 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.678     | 48.678     | 48.678     |   0.0 | 99.62
Neigh   | 0.035386   | 0.035386   | 0.035386   |   0.0 |  0.07
Comm    | 0.01879    | 0.01879    | 0.01879    |   0.0 |  0.04
Output  | 5.6807e-05 | 5.6807e-05 | 5.6807e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.25
Other   |            | 0.00986    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4800 ave        4800 max        4800 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:       218432 ave      218432 max      218432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218432
Ave neighs/atom = 54.608
Neighbor list builds = 4
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 = 313.430960539548, Press = 5.94377844785227
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  -7828.2166     -7828.2166     -7990.8692     -7990.8692      314.6626       314.6626       124735.24      124735.24     -442.67303     -442.67303    
      8000  -7831.9144     -7831.9144     -7992.9867     -7992.9867      311.6054       311.6054       124632.43      124632.43     -156.48814     -156.48814    
Loop time of 48.7327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.557     | 48.557     | 48.557     |   0.0 | 99.64
Neigh   | 0.02631    | 0.02631    | 0.02631    |   0.0 |  0.05
Comm    | 0.018714   | 0.018714   | 0.018714   |   0.0 |  0.04
Output  | 5.1327e-05 | 5.1327e-05 | 5.1327e-05 |   0.0 |  0.00
Modify  | 0.12086    | 0.12086    | 0.12086    |   0.0 |  0.25
Other   |            | 0.009841   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4861 ave        4861 max        4861 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:       218512 ave      218512 max      218512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218512
Ave neighs/atom = 54.628
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 = 313.426443395898, Press = 1.09657708228607
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  -7831.9144     -7831.9144     -7992.9867     -7992.9867      311.6054       311.6054       124632.43      124632.43     -156.48814     -156.48814    
      9000  -7830.1657     -7830.1657     -7990.906      -7990.906       310.96298      310.96298      124713.34      124713.34     -312.21367     -312.21367    
Loop time of 48.8477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.769 ns/day, 13.569 hours/ns, 20.472 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.663     | 48.663     | 48.663     |   0.0 | 99.62
Neigh   | 0.034861   | 0.034861   | 0.034861   |   0.0 |  0.07
Comm    | 0.018929   | 0.018929   | 0.018929   |   0.0 |  0.04
Output  | 4.1929e-05 | 4.1929e-05 | 4.1929e-05 |   0.0 |  0.00
Modify  | 0.12095    | 0.12095    | 0.12095    |   0.0 |  0.25
Other   |            | 0.009832   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4830 ave        4830 max        4830 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:       218200 ave      218200 max      218200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218200
Ave neighs/atom = 54.55
Neighbor list builds = 4
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 = 313.289400798543, Press = -1.56018750849633
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  -7830.1657     -7830.1657     -7990.906      -7990.906       310.96298      310.96298      124713.34      124713.34     -312.21367     -312.21367    
     10000  -7826.7556     -7826.7556     -7989.7319     -7989.7319      315.28878      315.28878      124606.47      124606.47      200.02149      200.02149    
Loop time of 48.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.770 ns/day, 13.559 hours/ns, 20.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.627     | 48.627     | 48.627     |   0.0 | 99.62
Neigh   | 0.035044   | 0.035044   | 0.035044   |   0.0 |  0.07
Comm    | 0.018865   | 0.018865   | 0.018865   |   0.0 |  0.04
Output  | 6.898e-05  | 6.898e-05  | 6.898e-05  |   0.0 |  0.00
Modify  | 0.1211     | 0.1211     | 0.1211     |   0.0 |  0.25
Other   |            | 0.009864   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4817 ave        4817 max        4817 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:       218386 ave      218386 max      218386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218386
Ave neighs/atom = 54.5965
Neighbor list builds = 4
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 = 313.239186748048, Press = -0.723437060540369
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  -7826.7556     -7826.7556     -7989.7319     -7989.7319      315.28878      315.28878      124606.47      124606.47      200.02149      200.02149    
     11000  -7829.6614     -7829.6614     -7991.2094     -7991.2094      312.52561      312.52561      124559.78      124559.78      211.8316       211.8316     
Loop time of 48.6688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.519 hours/ns, 20.547 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.484     | 48.484     | 48.484     |   0.0 | 99.62
Neigh   | 0.034791   | 0.034791   | 0.034791   |   0.0 |  0.07
Comm    | 0.01896    | 0.01896    | 0.01896    |   0.0 |  0.04
Output  | 6.932e-05  | 6.932e-05  | 6.932e-05  |   0.0 |  0.00
Modify  | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.25
Other   |            | 0.009841   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4878 ave        4878 max        4878 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:       218304 ave      218304 max      218304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218304
Ave neighs/atom = 54.576
Neighbor list builds = 4
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 = 312.946342124433, Press = 2.19283193529522
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   
     11000  -7829.6614     -7829.6614     -7991.2094     -7991.2094      312.52561      312.52561      124559.78      124559.78      211.8316       211.8316     
     12000  -7825.8863     -7825.8863     -7990.0904     -7990.0904      317.66385      317.66385      124566.66      124566.66      250.56091      250.56091    
Loop time of 48.8437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.769 ns/day, 13.568 hours/ns, 20.473 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.659     | 48.659     | 48.659     |   0.0 | 99.62
Neigh   | 0.035133   | 0.035133   | 0.035133   |   0.0 |  0.07
Comm    | 0.01889    | 0.01889    | 0.01889    |   0.0 |  0.04
Output  | 5.2468e-05 | 5.2468e-05 | 5.2468e-05 |   0.0 |  0.00
Modify  | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.25
Other   |            | 0.009927   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4877 ave        4877 max        4877 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:       218446 ave      218446 max      218446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218446
Ave neighs/atom = 54.6115
Neighbor list builds = 4
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 = 313.115202395013, Press = 3.49321514957908
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   
     12000  -7825.8863     -7825.8863     -7990.0904     -7990.0904      317.66385      317.66385      124566.66      124566.66      250.56091      250.56091    
     13000  -7825.8469     -7825.8469     -7990.86       -7990.86        319.22889      319.22889      124724.14      124724.14     -333.1316      -333.1316     
Loop time of 48.6693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.519 hours/ns, 20.547 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.493     | 48.493     | 48.493     |   0.0 | 99.64
Neigh   | 0.026224   | 0.026224   | 0.026224   |   0.0 |  0.05
Comm    | 0.018933   | 0.018933   | 0.018933   |   0.0 |  0.04
Output  | 6.6715e-05 | 6.6715e-05 | 6.6715e-05 |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.25
Other   |            | 0.009907   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4882 ave        4882 max        4882 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:       218516 ave      218516 max      218516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218516
Ave neighs/atom = 54.629
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 = 313.250260847879, Press = 2.21779721533173
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   
     13000  -7825.8469     -7825.8469     -7990.86       -7990.86        319.22889      319.22889      124724.14      124724.14     -333.1316      -333.1316     
     14000  -7825.2211     -7825.2211     -7988.5143     -7988.5143      315.90179      315.90179      124879.82      124879.82     -737.80833     -737.80833    
Loop time of 48.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.540 hours/ns, 20.515 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.559     | 48.559     | 48.559     |   0.0 | 99.62
Neigh   | 0.035151   | 0.035151   | 0.035151   |   0.0 |  0.07
Comm    | 0.019017   | 0.019017   | 0.019017   |   0.0 |  0.04
Output  | 5.5434e-05 | 5.5434e-05 | 5.5434e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.25
Other   |            | 0.009912   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4777 ave        4777 max        4777 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:       218126 ave      218126 max      218126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218126
Ave neighs/atom = 54.5315
Neighbor list builds = 4
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 = 313.360724589989, Press = 0.152623546088205
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   
     14000  -7825.2211     -7825.2211     -7988.5143     -7988.5143      315.90179      315.90179      124879.82      124879.82     -737.80833     -737.80833    
     15000  -7826.3028     -7826.3028     -7988.9115     -7988.9115      314.57742      314.57742      124824.78      124824.78     -606.80104     -606.80104    
Loop time of 48.7856 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.552 hours/ns, 20.498 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.601     | 48.601     | 48.601     |   0.0 | 99.62
Neigh   | 0.035026   | 0.035026   | 0.035026   |   0.0 |  0.07
Comm    | 0.018887   | 0.018887   | 0.018887   |   0.0 |  0.04
Output  | 3.6939e-05 | 3.6939e-05 | 3.6939e-05 |   0.0 |  0.00
Modify  | 0.12093    | 0.12093    | 0.12093    |   0.0 |  0.25
Other   |            | 0.009834   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4872 ave        4872 max        4872 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:       218408 ave      218408 max      218408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218408
Ave neighs/atom = 54.602
Neighbor list builds = 4
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 = 313.287804572937, Press = -0.951703540031793
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   
     15000  -7826.3028     -7826.3028     -7988.9115     -7988.9115      314.57742      314.57742      124824.78      124824.78     -606.80104     -606.80104    
     16000  -7827.7355     -7827.7355     -7991.1506     -7991.1506      316.13749      316.13749      124676.99      124676.99     -156.65902     -156.65902    
Loop time of 48.5817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.495 hours/ns, 20.584 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.406     | 48.406     | 48.406     |   0.0 | 99.64
Neigh   | 0.026196   | 0.026196   | 0.026196   |   0.0 |  0.05
Comm    | 0.018894   | 0.018894   | 0.018894   |   0.0 |  0.04
Output  | 7.1153e-05 | 7.1153e-05 | 7.1153e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.25
Other   |            | 0.009879   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4824 ave        4824 max        4824 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:       218288 ave      218288 max      218288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218288
Ave neighs/atom = 54.572
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 = 313.321029162115, Press = -0.613728879518134
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   
     16000  -7827.7355     -7827.7355     -7991.1506     -7991.1506      316.13749      316.13749      124676.99      124676.99     -156.65902     -156.65902    
     17000  -7826.7339     -7826.7339     -7989.5417     -7989.5417      314.96262      314.96262      124596.33      124596.33      226.24027      226.24027    
Loop time of 48.8565 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.571 hours/ns, 20.468 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.68      | 48.68      | 48.68      |   0.0 | 99.64
Neigh   | 0.026624   | 0.026624   | 0.026624   |   0.0 |  0.05
Comm    | 0.018686   | 0.018686   | 0.018686   |   0.0 |  0.04
Output  | 5.9722e-05 | 5.9722e-05 | 5.9722e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.25
Other   |            | 0.009889   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4741 ave        4741 max        4741 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:       218212 ave      218212 max      218212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218212
Ave neighs/atom = 54.553
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 = 313.374070721344, Press = -0.111413263014027
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   
     17000  -7826.7339     -7826.7339     -7989.5417     -7989.5417      314.96262      314.96262      124596.33      124596.33      226.24027      226.24027    
     18000  -7828.4375     -7828.4375     -7993.1467     -7993.1467      318.64115      318.64115      124475.86      124475.86      420.74173      420.74173    
Loop time of 48.7751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.59      | 48.59      | 48.59      |   0.0 | 99.62
Neigh   | 0.035061   | 0.035061   | 0.035061   |   0.0 |  0.07
Comm    | 0.018984   | 0.018984   | 0.018984   |   0.0 |  0.04
Output  | 5.0655e-05 | 5.0655e-05 | 5.0655e-05 |   0.0 |  0.00
Modify  | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.25
Other   |            | 0.009748   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4872 ave        4872 max        4872 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:       218540 ave      218540 max      218540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218540
Ave neighs/atom = 54.635
Neighbor list builds = 4
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
124653.344955317

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0