# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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  -8008.4674     -8008.4674     -8160          -8160           293.15         293.15         121268.81      121268.81      1334.677       1334.677     
      1000  -7838.492      -7838.492      -7987.9509     -7987.9509      289.13838      289.13838      124762.48      124762.48     -357.52213     -357.52213    
Loop time of 48.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.776 ns/day, 13.516 hours/ns, 20.552 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.482     | 48.482     | 48.482     |   0.0 | 99.64
Neigh   | 0.025693   | 0.025693   | 0.025693   |   0.0 |  0.05
Comm    | 0.019952   | 0.019952   | 0.019952   |   0.0 |  0.04
Output  | 0.00014778 | 0.00014778 | 0.00014778 |   0.0 |  0.00
Modify  | 0.1191     | 0.1191     | 0.1191     |   0.0 |  0.24
Other   |            | 0.01066    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4893 ave        4893 max        4893 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 = 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  -7838.492      -7838.492      -7987.9509     -7987.9509      289.13838      289.13838      124762.48      124762.48     -357.52213     -357.52213    
      2000  -7850.2898     -7850.2898     -7996.7073     -7996.7073      283.25455      283.25455      124488.67      124488.67     -23.153932     -23.153932    
Loop time of 49.1578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.758 ns/day, 13.655 hours/ns, 20.343 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    | 48.97      | 48.97      | 48.97      |   0.0 | 99.62
Neigh   | 0.03511    | 0.03511    | 0.03511    |   0.0 |  0.07
Comm    | 0.020709   | 0.020709   | 0.020709   |   0.0 |  0.04
Output  | 0.00018783 | 0.00018783 | 0.00018783 |   0.0 |  0.00
Modify  | 0.11911    | 0.11911    | 0.11911    |   0.0 |  0.24
Other   |            | 0.01313    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4812 ave        4812 max        4812 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  -7850.2898     -7850.2898     -7996.7073     -7996.7073      283.25455      283.25455      124488.67      124488.67     -23.153932     -23.153932    
      3000  -7847.8065     -7847.8065     -7998.5788     -7998.5788      291.67935      291.67935      124459.83      124459.83     -105.32417     -105.32417    
Loop time of 49.3396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.751 ns/day, 13.705 hours/ns, 20.268 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    | 49.152     | 49.152     | 49.152     |   0.0 | 99.62
Neigh   | 0.025974   | 0.025974   | 0.025974   |   0.0 |  0.05
Comm    | 0.023038   | 0.023038   | 0.023038   |   0.0 |  0.05
Output  | 9.4547e-05 | 9.4547e-05 | 9.4547e-05 |   0.0 |  0.00
Modify  | 0.12045    | 0.12045    | 0.12045    |   0.0 |  0.24
Other   |            | 0.01774    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4847 ave        4847 max        4847 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:       218008 ave      218008 max      218008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218008
Ave neighs/atom = 54.502
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   
      3000  -7847.8065     -7847.8065     -7998.5788     -7998.5788      291.67935      291.67935      124459.83      124459.83     -105.32417     -105.32417    
      4000  -7851.4094     -7851.4094     -8003.3054     -8003.3054      293.85317      293.85317      124369.74      124369.74      9.35431        9.35431      
Loop time of 49.5166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.755 hours/ns, 20.195 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    | 49.322     | 49.322     | 49.322     |   0.0 | 99.61
Neigh   | 0.026065   | 0.026065   | 0.026065   |   0.0 |  0.05
Comm    | 0.025008   | 0.025008   | 0.025008   |   0.0 |  0.05
Output  | 0.00010391 | 0.00010391 | 0.00010391 |   0.0 |  0.00
Modify  | 0.12211    | 0.12211    | 0.12211    |   0.0 |  0.25
Other   |            | 0.02124    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4855 ave        4855 max        4855 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:       218014 ave      218014 max      218014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218014
Ave neighs/atom = 54.5035
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  -7851.4094     -7851.4094     -8003.3054     -8003.3054      293.85317      293.85317      124369.74      124369.74      9.35431        9.35431      
      5000  -7846.1413     -7846.1413     -7997.7314     -7997.7314      293.26142      293.26142      124516.15      124516.15     -123.78332     -123.78332    
Loop time of 49.3139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.752 ns/day, 13.698 hours/ns, 20.278 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    | 49.119     | 49.119     | 49.119     |   0.0 | 99.61
Neigh   | 0.02634    | 0.02634    | 0.02634    |   0.0 |  0.05
Comm    | 0.024504   | 0.024504   | 0.024504   |   0.0 |  0.05
Output  | 7.3057e-05 | 7.3057e-05 | 7.3057e-05 |   0.0 |  0.00
Modify  | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.25
Other   |            | 0.02111    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4807 ave        4807 max        4807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       218374 ave      218374 max      218374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218374
Ave neighs/atom = 54.5935
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 = 292.009966820774, Press = 102.294446411539
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  -7846.1413     -7846.1413     -7997.7314     -7997.7314      293.26142      293.26142      124516.15      124516.15     -123.78332     -123.78332    
      6000  -7847.8954     -7847.8954     -7999.4925     -7999.4925      293.27487      293.27487      124566.73      124566.73     -365.4579      -365.4579     
Loop time of 49.558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.743 ns/day, 13.766 hours/ns, 20.178 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    | 49.353     | 49.353     | 49.353     |   0.0 | 99.59
Neigh   | 0.026234   | 0.026234   | 0.026234   |   0.0 |  0.05
Comm    | 0.026216   | 0.026216   | 0.026216   |   0.0 |  0.05
Output  | 6.5042e-05 | 6.5042e-05 | 6.5042e-05 |   0.0 |  0.00
Modify  | 0.12822    | 0.12822    | 0.12822    |   0.0 |  0.26
Other   |            | 0.02382    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4875 ave        4875 max        4875 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:       217952 ave      217952 max      217952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217952
Ave neighs/atom = 54.488
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 = 293.594001355744, Press = 1.19221903971373
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  -7847.8954     -7847.8954     -7999.4925     -7999.4925      293.27487      293.27487      124566.73      124566.73     -365.4579      -365.4579     
      7000  -7849.5046     -7849.5046     -8001.4808     -8001.4808      294.00828      294.00828      124373.25      124373.25      127.56934      127.56934    
Loop time of 49.3845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.750 ns/day, 13.718 hours/ns, 20.249 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    | 49.189     | 49.189     | 49.189     |   0.0 | 99.60
Neigh   | 0.026639   | 0.026639   | 0.026639   |   0.0 |  0.05
Comm    | 0.023645   | 0.023645   | 0.023645   |   0.0 |  0.05
Output  | 6.2327e-05 | 6.2327e-05 | 6.2327e-05 |   0.0 |  0.00
Modify  | 0.12574    | 0.12574    | 0.12574    |   0.0 |  0.25
Other   |            | 0.01909    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4828 ave        4828 max        4828 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:       218164 ave      218164 max      218164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218164
Ave neighs/atom = 54.541
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 = 293.40561987387, Press = -4.95523361885441
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  -7849.5046     -7849.5046     -8001.4808     -8001.4808      294.00828      294.00828      124373.25      124373.25      127.56934      127.56934    
      8000  -7853.9647     -7853.9647     -8004.2882     -8004.2882      290.81095      290.81095      124133.6       124133.6       845.95375      845.95375    
Loop time of 49.2429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.755 ns/day, 13.679 hours/ns, 20.308 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    | 49.046     | 49.046     | 49.046     |   0.0 | 99.60
Neigh   | 0.026324   | 0.026324   | 0.026324   |   0.0 |  0.05
Comm    | 0.024244   | 0.024244   | 0.024244   |   0.0 |  0.05
Output  | 8.1683e-05 | 8.1683e-05 | 8.1683e-05 |   0.0 |  0.00
Modify  | 0.12613    | 0.12613    | 0.12613    |   0.0 |  0.26
Other   |            | 0.02045    |            |       |  0.04

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:       218490 ave      218490 max      218490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218490
Ave neighs/atom = 54.6225
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 = 293.316481653718, Press = 5.09426351682879
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  -7853.9647     -7853.9647     -8004.2882     -8004.2882      290.81095      290.81095      124133.6       124133.6       845.95375      845.95375    
      9000  -7850.1528     -7850.1528     -8002.1961     -8002.1961      294.13811      294.13811      124397.74      124397.74      60.251521      60.251521    
Loop time of 49.4813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.745 hours/ns, 20.210 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    | 49.266     | 49.266     | 49.266     |   0.0 | 99.56
Neigh   | 0.03494    | 0.03494    | 0.03494    |   0.0 |  0.07
Comm    | 0.027071   | 0.027071   | 0.027071   |   0.0 |  0.05
Output  | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 |   0.0 |  0.00
Modify  | 0.12859    | 0.12859    | 0.12859    |   0.0 |  0.26
Other   |            | 0.02499    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4811 ave        4811 max        4811 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 = 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 = 293.09185629553, Press = 5.18449899729901
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  -7850.1528     -7850.1528     -8002.1961     -8002.1961      294.13811      294.13811      124397.74      124397.74      60.251521      60.251521    
     10000  -7848.1965     -7848.1965     -8000.1394     -8000.1394      293.94383      293.94383      124547.02      124547.02     -403.87545     -403.87545    
Loop time of 49.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.726 hours/ns, 20.237 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    | 49.209     | 49.209     | 49.209     |   0.0 | 99.58
Neigh   | 0.026153   | 0.026153   | 0.026153   |   0.0 |  0.05
Comm    | 0.02654    | 0.02654    | 0.02654    |   0.0 |  0.05
Output  | 8.2064e-05 | 8.2064e-05 | 8.2064e-05 |   0.0 |  0.00
Modify  | 0.12846    | 0.12846    | 0.12846    |   0.0 |  0.26
Other   |            | 0.02479    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4853 ave        4853 max        4853 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:       218268 ave      218268 max      218268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218268
Ave neighs/atom = 54.567
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 = 293.246850969375, Press = 0.398498628580841
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   
     10000  -7848.1965     -7848.1965     -8000.1394     -8000.1394      293.94383      293.94383      124547.02      124547.02     -403.87545     -403.87545    
     11000  -7848.7892     -7848.7892     -8001.9841     -8001.9841      296.36587      296.36587      124375.18      124375.18      184.99134      184.99134    
Loop time of 49.2794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.753 ns/day, 13.689 hours/ns, 20.292 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    | 49.076     | 49.076     | 49.076     |   0.0 | 99.59
Neigh   | 0.025896   | 0.025896   | 0.025896   |   0.0 |  0.05
Comm    | 0.026168   | 0.026168   | 0.026168   |   0.0 |  0.05
Output  | 5.864e-05  | 5.864e-05  | 5.864e-05  |   0.0 |  0.00
Modify  | 0.12792    | 0.12792    | 0.12792    |   0.0 |  0.26
Other   |            | 0.02365    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4879 ave        4879 max        4879 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:       217990 ave      217990 max      217990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217990
Ave neighs/atom = 54.4975
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 = 293.221732968219, Press = -2.18615514176213
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  -7848.7892     -7848.7892     -8001.9841     -8001.9841      296.36587      296.36587      124375.18      124375.18      184.99134      184.99134    
     12000  -7848.1841     -7848.1841     -8001.9068     -8001.9068      297.38694      297.38694      124227.38      124227.38      701.34034      701.34034    
Loop time of 49.4621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.747 ns/day, 13.739 hours/ns, 20.218 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    | 49.255     | 49.255     | 49.255     |   0.0 | 99.58
Neigh   | 0.034898   | 0.034898   | 0.034898   |   0.0 |  0.07
Comm    | 0.024577   | 0.024577   | 0.024577   |   0.0 |  0.05
Output  | 6.5984e-05 | 6.5984e-05 | 6.5984e-05 |   0.0 |  0.00
Modify  | 0.12651    | 0.12651    | 0.12651    |   0.0 |  0.26
Other   |            | 0.02104    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4834 ave        4834 max        4834 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:       217864 ave      217864 max      217864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217864
Ave neighs/atom = 54.466
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 = 293.201289669193, Press = -0.599358922096879
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  -7848.1841     -7848.1841     -8001.9068     -8001.9068      297.38694      297.38694      124227.38      124227.38      701.34034      701.34034    
     13000  -7849.4516     -7849.4516     -8002.7382     -8002.7382      296.54331      296.54331      124295.99      124295.99      452.47213      452.47213    
Loop time of 49.3239 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 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    | 49.124     | 49.124     | 49.124     |   0.0 | 99.59
Neigh   | 0.025954   | 0.025954   | 0.025954   |   0.0 |  0.05
Comm    | 0.025164   | 0.025164   | 0.025164   |   0.0 |  0.05
Output  | 5.3491e-05 | 5.3491e-05 | 5.3491e-05 |   0.0 |  0.00
Modify  | 0.12714    | 0.12714    | 0.12714    |   0.0 |  0.26
Other   |            | 0.02198    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4846 ave        4846 max        4846 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:       218274 ave      218274 max      218274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218274
Ave neighs/atom = 54.5685
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 = 293.198499729357, Press = 1.22318191072438
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  -7849.4516     -7849.4516     -8002.7382     -8002.7382      296.54331      296.54331      124295.99      124295.99      452.47213      452.47213    
     14000  -7848.9884     -7848.9884     -7999.9126     -7999.9126      291.97309      291.97309      124396.76      124396.76      214.79174      214.79174    
Loop time of 49.3165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 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    | 49.127     | 49.127     | 49.127     |   0.0 | 99.62
Neigh   | 0.026381   | 0.026381   | 0.026381   |   0.0 |  0.05
Comm    | 0.02229    | 0.02229    | 0.02229    |   0.0 |  0.05
Output  | 5.2338e-05 | 5.2338e-05 | 5.2338e-05 |   0.0 |  0.00
Modify  | 0.12399    | 0.12399    | 0.12399    |   0.0 |  0.25
Other   |            | 0.01669    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4771 ave        4771 max        4771 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:       217992 ave      217992 max      217992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217992
Ave neighs/atom = 54.498
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 = 293.205500101595, Press = 0.653628141839355
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  -7848.9884     -7848.9884     -7999.9126     -7999.9126      291.97309      291.97309      124396.76      124396.76      214.79174      214.79174    
     15000  -7848.4738     -7848.4738     -7999.2377     -7999.2377      291.66302      291.66302      124429.9       124429.9       112.6064       112.6064     
Loop time of 49.2934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.753 ns/day, 13.693 hours/ns, 20.287 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    | 49.091     | 49.091     | 49.091     |   0.0 | 99.59
Neigh   | 0.034835   | 0.034835   | 0.034835   |   0.0 |  0.07
Comm    | 0.023519   | 0.023519   | 0.023519   |   0.0 |  0.05
Output  | 4.6608e-05 | 4.6608e-05 | 4.6608e-05 |   0.0 |  0.00
Modify  | 0.12477    | 0.12477    | 0.12477    |   0.0 |  0.25
Other   |            | 0.01906    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4881 ave        4881 max        4881 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:       218180 ave      218180 max      218180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218180
Ave neighs/atom = 54.545
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 = 293.227125120107, Press = 0.756690594484675
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  -7848.4738     -7848.4738     -7999.2377     -7999.2377      291.66302      291.66302      124429.9       124429.9       112.6064       112.6064     
     16000  -7852.2752     -7852.2752     -8004.5955     -8004.5955      294.6739       294.6739       124461.75      124461.75     -326.99385     -326.99385    
Loop time of 49.3363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.751 ns/day, 13.705 hours/ns, 20.269 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    | 49.146     | 49.146     | 49.146     |   0.0 | 99.61
Neigh   | 0.026085   | 0.026085   | 0.026085   |   0.0 |  0.05
Comm    | 0.022736   | 0.022736   | 0.022736   |   0.0 |  0.05
Output  | 5.866e-05  | 5.866e-05  | 5.866e-05  |   0.0 |  0.00
Modify  | 0.12391    | 0.12391    | 0.12391    |   0.0 |  0.25
Other   |            | 0.01781    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4832 ave        4832 max        4832 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:       218400 ave      218400 max      218400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218400
Ave neighs/atom = 54.6
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
124432.545121894

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0