# 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 5.658032611012459*${_u_distance}
variable latticeconst_converted equal 5.658032611012459*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.65803261101246
Lattice spacing in x,y,z = 5.6580326 5.6580326 5.6580326
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.580326 56.580326 56.580326)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.580326 56.580326 56.580326)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

kim_interactions Ge

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

kim interactions Ge
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_000
pair_coeff * * Ge
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 181132.482255555    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*1*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 181132.482255555*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 181132.482255555 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_657096500078_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -30517.576   -30517.576       -30800       -30800       273.15       273.15    181132.48    181132.48    1665.4223    1665.4223 
    1000   -30211.097   -30211.097    -30512.18    -30512.18    291.19618    291.19618    182111.64    182111.64    316.53849    316.53849 
Loop time of 120.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.486 hours/ns, 8.295 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.89     | 118.89     | 118.89     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20197    | 0.20197    | 0.20197    |   0.0 |  0.17
Output  | 0.00026749 | 0.00026749 | 0.00026749 |   0.0 |  0.00
Modify  | 1.2948     | 1.2948     | 1.2948     |   0.0 |  1.07
Other   |            | 0.1642     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -30211.097   -30211.097    -30512.18    -30512.18    291.19618    291.19618    182111.64    182111.64    316.53849    316.53849 
    2000   -30240.464   -30240.464   -30530.785   -30530.785    280.78743    280.78743    182089.25    182089.25    362.90184    362.90184 
Loop time of 120.912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.587 hours/ns, 8.270 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.27     | 119.27     | 119.27     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20162    | 0.20162    | 0.20162    |   0.0 |  0.17
Output  | 0.00031307 | 0.00031307 | 0.00031307 |   0.0 |  0.00
Modify  | 1.2829     | 1.2829     | 1.2829     |   0.0 |  1.06
Other   |            | 0.1613     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367994.0 ave      367994 max      367994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367994
Ave neighs/atom = 45.999250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -30240.464   -30240.464   -30530.785   -30530.785    280.78743    280.78743    182089.25    182089.25    362.90184    362.90184 
    3000    -30224.88    -30224.88   -30514.668   -30514.668    280.27272    280.27272    182318.71    182318.71    -435.8335    -435.8335 
Loop time of 120.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.610 hours/ns, 8.265 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.35     | 119.35     | 119.35     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20044    | 0.20044    | 0.20044    |   0.0 |  0.17
Output  | 0.00026018 | 0.00026018 | 0.00026018 |   0.0 |  0.00
Modify  | 1.2822     | 1.2822     | 1.2822     |   0.0 |  1.06
Other   |            | 0.1628     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367986.0 ave      367986 max      367986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367986
Ave neighs/atom = 45.998250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -30224.88    -30224.88   -30514.668   -30514.668    280.27272    280.27272    182318.71    182318.71    -435.8335    -435.8335 
    4000   -30234.878   -30234.878   -30520.097   -30520.097    275.85298    275.85298    182135.88    182135.88    307.64155    307.64155 
Loop time of 120.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.539 hours/ns, 8.282 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.1      | 119.1      | 119.1      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20134    | 0.20134    | 0.20134    |   0.0 |  0.17
Output  | 0.00026276 | 0.00026276 | 0.00026276 |   0.0 |  0.00
Modify  | 1.2749     | 1.2749     | 1.2749     |   0.0 |  1.06
Other   |            | 0.1637     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367992.0 ave      367992 max      367992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367992
Ave neighs/atom = 45.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -30234.878   -30234.878   -30520.097   -30520.097    275.85298    275.85298    182135.88    182135.88    307.64155    307.64155 
    5000   -30230.214   -30230.214    -30507.76    -30507.76    268.43296    268.43296    182177.18    182177.18    63.465638    63.465638 
Loop time of 120.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.548 hours/ns, 8.280 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.13     | 119.13     | 119.13     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20064    | 0.20064    | 0.20064    |   0.0 |  0.17
Output  | 0.00023372 | 0.00023372 | 0.00023372 |   0.0 |  0.00
Modify  | 1.28       | 1.28       | 1.28       |   0.0 |  1.06
Other   |            | 0.1633     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367996.0 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.999500
Neighbor list builds = 0
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 = 277.778289427287, Press = 160.634820707032
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -30230.214   -30230.214    -30507.76    -30507.76    268.43296    268.43296    182177.18    182177.18    63.465638    63.465638 
    6000   -30230.459   -30230.459   -30510.582   -30510.582    270.92458    270.92458    182365.97    182365.97   -593.28309   -593.28309 
Loop time of 122.406 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.002 hours/ns, 8.170 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.7      | 120.7      | 120.7      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21084    | 0.21084    | 0.21084    |   0.0 |  0.17
Output  | 0.00023516 | 0.00023516 | 0.00023516 |   0.0 |  0.00
Modify  | 1.331      | 1.331      | 1.331      |   0.0 |  1.09
Other   |            | 0.1621     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367996.0 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.108168492098, Press = 9.91972584501874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -30230.459   -30230.459   -30510.582   -30510.582    270.92458    270.92458    182365.97    182365.97   -593.28309   -593.28309 
    7000   -30232.045   -30232.045   -30512.655   -30512.655    271.39535    271.39535     182387.8     182387.8   -727.69864   -727.69864 
Loop time of 128.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.670 ns/day, 35.823 hours/ns, 7.754 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.14     | 127.14     | 127.14     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21916    | 0.21916    | 0.21916    |   0.0 |  0.17
Output  | 0.00027371 | 0.00027371 | 0.00027371 |   0.0 |  0.00
Modify  | 1.4338     | 1.4338     | 1.4338     |   0.0 |  1.11
Other   |            | 0.1696     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367996.0 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.37002470031, Press = 10.4535130246965
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -30232.045   -30232.045   -30512.655   -30512.655    271.39535    271.39535     182387.8     182387.8   -727.69864   -727.69864 
    8000   -30230.952   -30230.952   -30512.057   -30512.057    271.87453    271.87453    182327.74    182327.74   -472.61605   -472.61605 
Loop time of 143.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.602 ns/day, 39.839 hours/ns, 6.973 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    | 141.38     | 141.38     | 141.38     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23214    | 0.23214    | 0.23214    |   0.0 |  0.16
Output  | 0.00023189 | 0.00023189 | 0.00023189 |   0.0 |  0.00
Modify  | 1.623      | 1.623      | 1.623      |   0.0 |  1.13
Other   |            | 0.1868     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367996.0 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.226271760978, Press = 4.74918267795611
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -30230.952   -30230.952   -30512.057   -30512.057    271.87453    271.87453    182327.74    182327.74   -472.61605   -472.61605 
    9000   -30233.039   -30233.039   -30512.218   -30512.218    270.01166    270.01166     182319.2     182319.2   -399.20871   -399.20871 
Loop time of 139.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.767 hours/ns, 7.165 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.56     | 137.56     | 137.56     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23025    | 0.23025    | 0.23025    |   0.0 |  0.16
Output  | 0.00035967 | 0.00035967 | 0.00035967 |   0.0 |  0.00
Modify  | 1.5873     | 1.5873     | 1.5873     |   0.0 |  1.14
Other   |            | 0.1813     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367998.0 ave      367998 max      367998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367998
Ave neighs/atom = 45.999750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.169411321265, Press = 6.00819989788768
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -30233.039   -30233.039   -30512.218   -30512.218    270.01166    270.01166     182319.2     182319.2   -399.20871   -399.20871 
   10000   -30231.186   -30231.186   -30507.919   -30507.919    267.64559    267.64559    182124.69    182124.69    371.25187    371.25187 
Loop time of 143.319 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.811 hours/ns, 6.977 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.23     | 141.23     | 141.23     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23569    | 0.23569    | 0.23569    |   0.0 |  0.16
Output  | 0.00031845 | 0.00031845 | 0.00031845 |   0.0 |  0.00
Modify  | 1.6684     | 1.6684     | 1.6684     |   0.0 |  1.16
Other   |            | 0.1873     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367998.0 ave      367998 max      367998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367998
Ave neighs/atom = 45.999750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149436579009, Press = 1.30300120922432
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -30231.186   -30231.186   -30507.919   -30507.919    267.64559    267.64559    182124.69    182124.69    371.25187    371.25187 
   11000   -30231.515   -30231.515   -30514.762   -30514.762    273.94591    273.94591    182230.04    182230.04   -83.306706   -83.306706 
Loop time of 143.268 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.797 hours/ns, 6.980 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.19     | 141.19     | 141.19     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23655    | 0.23655    | 0.23655    |   0.0 |  0.17
Output  | 0.00031366 | 0.00031366 | 0.00031366 |   0.0 |  0.00
Modify  | 1.6596     | 1.6596     | 1.6596     |   0.0 |  1.16
Other   |            | 0.1854     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367996.0 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.237660156651, Press = -1.05497918083653
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -30231.515   -30231.515   -30514.762   -30514.762    273.94591    273.94591    182230.04    182230.04   -83.306706   -83.306706 
   12000   -30233.135   -30233.135   -30511.637   -30511.637    269.35695    269.35695    182317.17    182317.17   -499.61581   -499.61581 
Loop time of 125.299 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.805 hours/ns, 7.981 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.55     | 123.55     | 123.55     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20902    | 0.20902    | 0.20902    |   0.0 |  0.17
Output  | 0.00023037 | 0.00023037 | 0.00023037 |   0.0 |  0.00
Modify  | 1.3728     | 1.3728     | 1.3728     |   0.0 |  1.10
Other   |            | 0.1676     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367998.0 ave      367998 max      367998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367998
Ave neighs/atom = 45.999750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.204164200299, Press = -2.3057003359023
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -30233.135   -30233.135   -30511.637   -30511.637    269.35695    269.35695    182317.17    182317.17   -499.61581   -499.61581 
   13000   -30234.617   -30234.617   -30513.671   -30513.671    269.89024    269.89024    182347.07    182347.07   -729.35987   -729.35987 
Loop time of 124.404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.557 hours/ns, 8.038 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.67     | 122.67     | 122.67     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20878    | 0.20878    | 0.20878    |   0.0 |  0.17
Output  | 0.00023004 | 0.00023004 | 0.00023004 |   0.0 |  0.00
Modify  | 1.3624     | 1.3624     | 1.3624     |   0.0 |  1.10
Other   |            | 0.1642     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367998.0 ave      367998 max      367998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367998
Ave neighs/atom = 45.999750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.110664897532, Press = -1.49605241582088
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -30234.617   -30234.617   -30513.671   -30513.671    269.89024    269.89024    182347.07    182347.07   -729.35987   -729.35987 
   14000   -30225.825   -30225.825   -30509.714   -30509.714    274.56747    274.56747    182353.07    182353.07   -533.00349   -533.00349 
Loop time of 122.272 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.964 hours/ns, 8.179 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.57     | 120.57     | 120.57     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20833    | 0.20833    | 0.20833    |   0.0 |  0.17
Output  | 0.00023975 | 0.00023975 | 0.00023975 |   0.0 |  0.00
Modify  | 1.3287     | 1.3287     | 1.3287     |   0.0 |  1.09
Other   |            | 0.1607     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367994.0 ave      367994 max      367994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367994
Ave neighs/atom = 45.999250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.126842873147, Press = -0.483330314405005
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -30225.825   -30225.825   -30509.714   -30509.714    274.56747    274.56747    182353.07    182353.07   -533.00349   -533.00349 
   15000   -30233.039   -30233.039   -30508.731   -30508.731    266.63867    266.63867    182253.09    182253.09   -175.44102   -175.44102 
Loop time of 122.17 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.936 hours/ns, 8.185 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.47     | 120.47     | 120.47     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20918    | 0.20918    | 0.20918    |   0.0 |  0.17
Output  | 0.00049676 | 0.00049676 | 0.00049676 |   0.0 |  0.00
Modify  | 1.329      | 1.329      | 1.329      |   0.0 |  1.09
Other   |            | 0.16       |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367994.0 ave      367994 max      367994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367994
Ave neighs/atom = 45.999250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.098070295318, Press = 0.651524752360847
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -30233.039   -30233.039   -30508.731   -30508.731    266.63867    266.63867    182253.09    182253.09   -175.44102   -175.44102 
   16000   -30232.531   -30232.531   -30512.183   -30512.183    270.46863    270.46863    182148.76    182148.76    210.85482    210.85482 
Loop time of 122.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.966 hours/ns, 8.178 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.58     | 120.58     | 120.58     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21188    | 0.21188    | 0.21188    |   0.0 |  0.17
Output  | 0.00023156 | 0.00023156 | 0.00023156 |   0.0 |  0.00
Modify  | 1.3293     | 1.3293     | 1.3293     |   0.0 |  1.09
Other   |            | 0.1608     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367988.0 ave      367988 max      367988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367988
Ave neighs/atom = 45.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.063893318705, Press = -0.886668767200102
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -30232.531   -30232.531   -30512.183   -30512.183    270.46863    270.46863    182148.76    182148.76    210.85482    210.85482 
   17000   -30231.525   -30231.525   -30522.952   -30522.952    281.85705    281.85705     182223.3     182223.3   -42.717676   -42.717676 
Loop time of 142.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.605 ns/day, 39.679 hours/ns, 7.001 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.79     | 140.79     | 140.79     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23356    | 0.23356    | 0.23356    |   0.0 |  0.16
Output  | 0.00032313 | 0.00032313 | 0.00032313 |   0.0 |  0.00
Modify  | 1.6326     | 1.6326     | 1.6326     |   0.0 |  1.14
Other   |            | 0.1851     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367998.0 ave      367998 max      367998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367998
Ave neighs/atom = 45.999750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.019160272175, Press = -0.41505173279293
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -30231.525   -30231.525   -30522.952   -30522.952    281.85705    281.85705     182223.3     182223.3   -42.717676   -42.717676 
   18000   -30228.704   -30228.704   -30513.438   -30513.438    275.38463    275.38463    182148.16    182148.16    384.11704    384.11704 
Loop time of 143.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.604 ns/day, 39.744 hours/ns, 6.989 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.02     | 141.02     | 141.02     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23374    | 0.23374    | 0.23374    |   0.0 |  0.16
Output  | 0.0002346  | 0.0002346  | 0.0002346  |   0.0 |  0.00
Modify  | 1.6451     | 1.6451     | 1.6451     |   0.0 |  1.15
Other   |            | 0.1851     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      367998.0 ave      367998 max      367998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367998
Ave neighs/atom = 45.999750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
182216.356500423

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0