# 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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  -8029.1439     -8029.1439     -8160          -8160           253.15         253.15         121268.81      121268.81      1152.5618      1152.5618    
      1000  -7884.6562     -7884.6562     -8014.5505     -8014.5505      251.28915      251.28915      124144.23      124144.23      11.123737      11.123737    
Loop time of 47.2411 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.829 ns/day, 13.123 hours/ns, 21.168 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    | 47.074     | 47.074     | 47.074     |   0.0 | 99.65
Neigh   | 0.017104   | 0.017104   | 0.017104   |   0.0 |  0.04
Comm    | 0.021076   | 0.021076   | 0.021076   |   0.0 |  0.04
Output  | 0.00017446 | 0.00017446 | 0.00017446 |   0.0 |  0.00
Modify  | 0.11855    | 0.11855    | 0.11855    |   0.0 |  0.25
Other   |            | 0.01056    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4957 ave        4957 max        4957 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:       218050 ave      218050 max      218050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218050
Ave neighs/atom = 54.5125
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  -7884.6562     -7884.6562     -8014.5505     -8014.5505      251.28915      251.28915      124144.23      124144.23      11.123737      11.123737    
      2000  -7894.9437     -7894.9437     -8019.4855     -8019.4855      240.93443      240.93443      124132.81      124132.81     -351.69271     -351.69271    
Loop time of 49.7823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.828 hours/ns, 20.087 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    | 49.61      | 49.61      | 49.61      |   0.0 | 99.65
Neigh   | 0.025777   | 0.025777   | 0.025777   |   0.0 |  0.05
Comm    | 0.019176   | 0.019176   | 0.019176   |   0.0 |  0.04
Output  | 0.00010093 | 0.00010093 | 0.00010093 |   0.0 |  0.00
Modify  | 0.11755    | 0.11755    | 0.11755    |   0.0 |  0.24
Other   |            | 0.0101     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4909 ave        4909 max        4909 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:       218188 ave      218188 max      218188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218188
Ave neighs/atom = 54.547
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  -7894.9437     -7894.9437     -8019.4855     -8019.4855      240.93443      240.93443      124132.81      124132.81     -351.69271     -351.69271    
      3000  -7890.4946     -7890.4946     -8020.4411     -8020.4411      251.39032      251.39032      123934.46      123934.46      253.91289      253.91289    
Loop time of 49.8185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.734 ns/day, 13.838 hours/ns, 20.073 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    | 49.646     | 49.646     | 49.646     |   0.0 | 99.65
Neigh   | 0.025688   | 0.025688   | 0.025688   |   0.0 |  0.05
Comm    | 0.019268   | 0.019268   | 0.019268   |   0.0 |  0.04
Output  | 8.48e-05   | 8.48e-05   | 8.48e-05   |   0.0 |  0.00
Modify  | 0.11733    | 0.11733    | 0.11733    |   0.0 |  0.24
Other   |            | 0.01       |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4918 ave        4918 max        4918 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:       218100 ave      218100 max      218100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218100
Ave neighs/atom = 54.525
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  -7890.4946     -7890.4946     -8020.4411     -8020.4411      251.39032      251.39032      123934.46      123934.46      253.91289      253.91289    
      4000  -7893.2255     -7893.2255     -8026.0526     -8026.0526      256.96293      256.96293      123929.59      123929.59      2.8276155      2.8276155    
Loop time of 49.9816 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.729 ns/day, 13.884 hours/ns, 20.007 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    | 49.809     | 49.809     | 49.809     |   0.0 | 99.65
Neigh   | 0.025593   | 0.025593   | 0.025593   |   0.0 |  0.05
Comm    | 0.019366   | 0.019366   | 0.019366   |   0.0 |  0.04
Output  | 9.2493e-05 | 9.2493e-05 | 9.2493e-05 |   0.0 |  0.00
Modify  | 0.11745    | 0.11745    | 0.11745    |   0.0 |  0.23
Other   |            | 0.01008    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4888 ave        4888 max        4888 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:       218024 ave      218024 max      218024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218024
Ave neighs/atom = 54.506
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  -7893.2255     -7893.2255     -8026.0526     -8026.0526      256.96293      256.96293      123929.59      123929.59      2.8276155      2.8276155    
      5000  -7888.4022     -7888.4022     -8019.8465     -8019.8465      254.28799      254.28799      124043.87      124043.87      18.065549      18.065549    
Loop time of 49.7533 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.820 hours/ns, 20.099 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    | 49.589     | 49.589     | 49.589     |   0.0 | 99.67
Neigh   | 0.017192   | 0.017192   | 0.017192   |   0.0 |  0.03
Comm    | 0.018984   | 0.018984   | 0.018984   |   0.0 |  0.04
Output  | 5.4763e-05 | 5.4763e-05 | 5.4763e-05 |   0.0 |  0.00
Modify  | 0.1178     | 0.1178     | 0.1178     |   0.0 |  0.24
Other   |            | 0.01004    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4903 ave        4903 max        4903 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:       217906 ave      217906 max      217906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217906
Ave neighs/atom = 54.4765
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 = 251.661025729714, Press = -96.0473547155727
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  -7888.4022     -7888.4022     -8019.8465     -8019.8465      254.28799      254.28799      124043.87      124043.87      18.065549      18.065549    
      6000  -7890.5596     -7890.5596     -8022.2463     -8022.2463      254.75679      254.75679      124045.49      124045.49     -126.15397     -126.15397    
Loop time of 49.9402 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.872 hours/ns, 20.024 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    | 49.772     | 49.772     | 49.772     |   0.0 | 99.66
Neigh   | 0.017181   | 0.017181   | 0.017181   |   0.0 |  0.03
Comm    | 0.019138   | 0.019138   | 0.019138   |   0.0 |  0.04
Output  | 5.6606e-05 | 5.6606e-05 | 5.6606e-05 |   0.0 |  0.00
Modify  | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.24
Other   |            | 0.01007    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4961 ave        4961 max        4961 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:       217672 ave      217672 max      217672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217672
Ave neighs/atom = 54.418
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 = 253.587757053404, Press = -11.5917812976969
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  -7890.5596     -7890.5596     -8022.2463     -8022.2463      254.75679      254.75679      124045.49      124045.49     -126.15397     -126.15397    
      7000  -7893.1782     -7893.1782     -8023.5005     -8023.5005      252.11719      252.11719      124093.09      124093.09     -429.18227     -429.18227    
Loop time of 49.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.873 hours/ns, 20.023 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    | 49.766     | 49.766     | 49.766     |   0.0 | 99.65
Neigh   | 0.025855   | 0.025855   | 0.025855   |   0.0 |  0.05
Comm    | 0.019101   | 0.019101   | 0.019101   |   0.0 |  0.04
Output  | 3.5126e-05 | 3.5126e-05 | 3.5126e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.24
Other   |            | 0.0101     |            |       |  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:       217976 ave      217976 max      217976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217976
Ave neighs/atom = 54.494
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 = 253.466668118741, Press = 3.69353417985612
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  -7893.1782     -7893.1782     -8023.5005     -8023.5005      252.11719      252.11719      124093.09      124093.09     -429.18227     -429.18227    
      8000  -7894.1739     -7894.1739     -8024.592      -8024.592       252.3026       252.3026       123751.01      123751.01      780.44388      780.44388    
Loop time of 49.8912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.859 hours/ns, 20.044 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    | 49.714     | 49.714     | 49.714     |   0.0 | 99.65
Neigh   | 0.02604    | 0.02604    | 0.02604    |   0.0 |  0.05
Comm    | 0.019326   | 0.019326   | 0.019326   |   0.0 |  0.04
Output  | 5.8169e-05 | 5.8169e-05 | 5.8169e-05 |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.24
Other   |            | 0.01016    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4969 ave        4969 max        4969 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:       218052 ave      218052 max      218052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218052
Ave neighs/atom = 54.513
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 = 253.352860267386, Press = -2.05545604506938
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  -7894.1739     -7894.1739     -8024.592      -8024.592       252.3026       252.3026       123751.01      123751.01      780.44388      780.44388    
      9000  -7890.8958     -7890.8958     -8022.9872     -8022.9872      255.53983      255.53983      124078.44      124078.44     -297.39129     -297.39129    
Loop time of 49.8765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.855 hours/ns, 20.050 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    | 49.7       | 49.7       | 49.7       |   0.0 | 99.65
Neigh   | 0.025614   | 0.025614   | 0.025614   |   0.0 |  0.05
Comm    | 0.019277   | 0.019277   | 0.019277   |   0.0 |  0.04
Output  | 6.0053e-05 | 6.0053e-05 | 6.0053e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.24
Other   |            | 0.01005    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4818 ave        4818 max        4818 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:       217980 ave      217980 max      217980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217980
Ave neighs/atom = 54.495
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 = 253.036219903709, Press = -4.17413973842775
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  -7890.8958     -7890.8958     -8022.9872     -8022.9872      255.53983      255.53983      124078.44      124078.44     -297.39129     -297.39129    
     10000  -7893.8706     -7893.8706     -8022.1557     -8022.1557      248.17624      248.17624      123995.74      123995.74     -8.3942096     -8.3942096    
Loop time of 49.7731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.826 hours/ns, 20.091 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    | 49.606     | 49.606     | 49.606     |   0.0 | 99.66
Neigh   | 0.017259   | 0.017259   | 0.017259   |   0.0 |  0.03
Comm    | 0.018978   | 0.018978   | 0.018978   |   0.0 |  0.04
Output  | 5.9061e-05 | 5.9061e-05 | 5.9061e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.24
Other   |            | 0.01003    |            |       |  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:       217844 ave      217844 max      217844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217844
Ave neighs/atom = 54.461
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 = 252.959943378045, Press = 0.271466885353658
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  -7893.8706     -7893.8706     -8022.1557     -8022.1557      248.17624      248.17624      123995.74      123995.74     -8.3942096     -8.3942096    
     11000  -7894.1596     -7894.1596     -8024.5624     -8024.5624      252.27306      252.27306      123984.2       123984.2      -66.011859     -66.011859    
Loop time of 49.9486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.875 hours/ns, 20.021 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    | 49.781     | 49.781     | 49.781     |   0.0 | 99.66
Neigh   | 0.017061   | 0.017061   | 0.017061   |   0.0 |  0.03
Comm    | 0.019179   | 0.019179   | 0.019179   |   0.0 |  0.04
Output  | 6.2006e-05 | 6.2006e-05 | 6.2006e-05 |   0.0 |  0.00
Modify  | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.24
Other   |            | 0.01016    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4965 ave        4965 max        4965 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:       217720 ave      217720 max      217720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217720
Ave neighs/atom = 54.43
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 = 252.848543440654, Press = -1.41826415513827
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  -7894.1596     -7894.1596     -8024.5624     -8024.5624      252.27306      252.27306      123984.2       123984.2      -66.011859     -66.011859    
     12000  -7896.6504     -7896.6504     -8024.7124     -8024.7124      247.74464      247.74464      124001.1       124001.1      -174.23008     -174.23008    
Loop time of 50.0053 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.728 ns/day, 13.890 hours/ns, 19.998 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    | 49.829     | 49.829     | 49.829     |   0.0 | 99.65
Neigh   | 0.025878   | 0.025878   | 0.025878   |   0.0 |  0.05
Comm    | 0.019053   | 0.019053   | 0.019053   |   0.0 |  0.04
Output  | 4.7299e-05 | 4.7299e-05 | 4.7299e-05 |   0.0 |  0.00
Modify  | 0.12127    | 0.12127    | 0.12127    |   0.0 |  0.24
Other   |            | 0.00996    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4957 ave        4957 max        4957 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:       217756 ave      217756 max      217756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217756
Ave neighs/atom = 54.439
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 = 252.875770071079, Press = -1.49752801623744
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  -7896.6504     -7896.6504     -8024.7124     -8024.7124      247.74464      247.74464      124001.1       124001.1      -174.23008     -174.23008    
     13000  -7888.4568     -7888.4568     -8019.5151     -8019.5151      253.54112      253.54112      123983.79      123983.79      278.77471      278.77471    
Loop time of 49.7777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 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    | 49.61      | 49.61      | 49.61      |   0.0 | 99.66
Neigh   | 0.017221   | 0.017221   | 0.017221   |   0.0 |  0.03
Comm    | 0.019167   | 0.019167   | 0.019167   |   0.0 |  0.04
Output  | 3.4284e-05 | 3.4284e-05 | 3.4284e-05 |   0.0 |  0.00
Modify  | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.24
Other   |            | 0.01003    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4887 ave        4887 max        4887 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:       218004 ave      218004 max      218004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218004
Ave neighs/atom = 54.501
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 = 253.026813028816, Press = 0.311782312310414
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   
     13000  -7888.4568     -7888.4568     -8019.5151     -8019.5151      253.54112      253.54112      123983.79      123983.79      278.77471      278.77471    
     14000  -7893.9758     -7893.9758     -8025.4268     -8025.4268      254.30088      254.30088      123869.2       123869.2       287.67435      287.67435    
Loop time of 50.0361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.727 ns/day, 13.899 hours/ns, 19.986 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    | 49.86      | 49.86      | 49.86      |   0.0 | 99.65
Neigh   | 0.025776   | 0.025776   | 0.025776   |   0.0 |  0.05
Comm    | 0.019275   | 0.019275   | 0.019275   |   0.0 |  0.04
Output  | 5.7758e-05 | 5.7758e-05 | 5.7758e-05 |   0.0 |  0.00
Modify  | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.24
Other   |            | 0.01003    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4838 ave        4838 max        4838 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:       217724 ave      217724 max      217724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217724
Ave neighs/atom = 54.431
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 = 253.122301628071, Press = -3.5236572189699
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  -7893.9758     -7893.9758     -8025.4268     -8025.4268      254.30088      254.30088      123869.2       123869.2       287.67435      287.67435    
     15000  -7895.5794     -7895.5794     -8024.3468     -8024.3468      249.1093       249.1093       124178.86      124178.86     -824.94026     -824.94026    
Loop time of 49.8861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.857 hours/ns, 20.046 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    | 49.71      | 49.71      | 49.71      |   0.0 | 99.65
Neigh   | 0.025554   | 0.025554   | 0.025554   |   0.0 |  0.05
Comm    | 0.019209   | 0.019209   | 0.019209   |   0.0 |  0.04
Output  | 5.7738e-05 | 5.7738e-05 | 5.7738e-05 |   0.0 |  0.00
Modify  | 0.12119    | 0.12119    | 0.12119    |   0.0 |  0.24
Other   |            | 0.009992   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4979 ave        4979 max        4979 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:       218162 ave      218162 max      218162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218162
Ave neighs/atom = 54.5405
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 = 253.130911654936, Press = -0.335686196747229
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   
     15000  -7895.5794     -7895.5794     -8024.3468     -8024.3468      249.1093       249.1093       124178.86      124178.86     -824.94026     -824.94026    
     16000  -7893.7182     -7893.7182     -8024.4723     -8024.4723      252.9527       252.9527       123848.44      123848.44      407.17617      407.17617    
Loop time of 49.8528 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.733 ns/day, 13.848 hours/ns, 20.059 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    | 49.694     | 49.694     | 49.694     |   0.0 | 99.68
Neigh   | 0.008625   | 0.008625   | 0.008625   |   0.0 |  0.02
Comm    | 0.019119   | 0.019119   | 0.019119   |   0.0 |  0.04
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.24
Other   |            | 0.01029    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4942 ave        4942 max        4942 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:       218150 ave      218150 max      218150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218150
Ave neighs/atom = 54.5375
Neighbor list builds = 1
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
123974.468210144

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0