# 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 = 0.006 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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   -30476.218   -30476.218       -30800       -30800       313.15       313.15    181132.48    181132.48    1909.3062    1909.3062 
    1000   -30124.063   -30124.063   -30473.194   -30473.194    337.66622    337.66622    182550.79    182550.79    -884.0723    -884.0723 
Loop time of 121.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.709 ns/day, 33.866 hours/ns, 8.202 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    | 120.22     | 120.22     | 120.22     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20911    | 0.20911    | 0.20911    |   0.0 |  0.17
Output  | 0.00027726 | 0.00027726 | 0.00027726 |   0.0 |  0.00
Modify  | 1.324      | 1.324      | 1.324      |   0.0 |  1.09
Other   |            | 0.163      |            |       |  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:      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   -30124.063   -30124.063   -30473.194   -30473.194    337.66622    337.66622    182550.79    182550.79    -884.0723    -884.0723 
    2000   -30158.083   -30158.083   -30488.455   -30488.455    319.52364    319.52364    182287.94    182287.94    206.16765    206.16765 
Loop time of 121.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.709 ns/day, 33.827 hours/ns, 8.212 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    | 120.11     | 120.11     | 120.11     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20748    | 0.20748    | 0.20748    |   0.0 |  0.17
Output  | 0.00026747 | 0.00026747 | 0.00026747 |   0.0 |  0.00
Modify  | 1.2956     | 1.2956     | 1.2956     |   0.0 |  1.06
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:      367980.0 ave      367980 max      367980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367980
Ave neighs/atom = 45.997500
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   -30158.083   -30158.083   -30488.455   -30488.455    319.52364    319.52364    182287.94    182287.94    206.16765    206.16765 
    3000    -30139.87    -30139.87   -30469.169   -30469.169    318.48596    318.48596    182353.48    182353.48    111.42359    111.42359 
Loop time of 121.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.813 hours/ns, 8.215 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    | 120.06     | 120.06     | 120.06     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20804    | 0.20804    | 0.20804    |   0.0 |  0.17
Output  | 0.00026714 | 0.00026714 | 0.00026714 |   0.0 |  0.00
Modify  | 1.2955     | 1.2955     | 1.2955     |   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:      367978.0 ave      367978 max      367978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367978
Ave neighs/atom = 45.997250
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    -30139.87    -30139.87   -30469.169   -30469.169    318.48596    318.48596    182353.48    182353.48    111.42359    111.42359 
    4000   -30151.473   -30151.473   -30480.701   -30480.701    318.41694    318.41694    182371.12    182371.12     2.418301     2.418301 
Loop time of 122.106 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.918 hours/ns, 8.190 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    | 120.44     | 120.44     | 120.44     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20926    | 0.20926    | 0.20926    |   0.0 |  0.17
Output  | 0.0002647  | 0.0002647  | 0.0002647  |   0.0 |  0.00
Modify  | 1.2992     | 1.2992     | 1.2992     |   0.0 |  1.06
Other   |            | 0.1598     |            |       |  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:      367982.0 ave      367982 max      367982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367982
Ave neighs/atom = 45.997750
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   -30151.473   -30151.473   -30480.701   -30480.701    318.41694    318.41694    182371.12    182371.12     2.418301     2.418301 
    5000   -30145.683   -30145.683    -30467.53    -30467.53     311.2792     311.2792    182261.92    182261.92    391.66127    391.66127 
Loop time of 123.364 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.700 ns/day, 34.268 hours/ns, 8.106 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    | 121.68     | 121.68     | 121.68     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21189    | 0.21189    | 0.21189    |   0.0 |  0.17
Output  | 0.00023922 | 0.00023922 | 0.00023922 |   0.0 |  0.00
Modify  | 1.3154     | 1.3154     | 1.3154     |   0.0 |  1.07
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:      367980.0 ave      367980 max      367980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367980
Ave neighs/atom = 45.997500
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 = 318.451136050739, Press = 172.121151863541
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   -30145.683   -30145.683    -30467.53    -30467.53     311.2792     311.2792    182261.92    182261.92    391.66127    391.66127 
    6000   -30146.625   -30146.625   -30471.036   -30471.036    313.75773    313.75773    182543.45    182543.45   -645.94229   -645.94229 
Loop time of 142.915 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.605 ns/day, 39.699 hours/ns, 6.997 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    | 140.84     | 140.84     | 140.84     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23433    | 0.23433    | 0.23433    |   0.0 |  0.16
Output  | 0.00030796 | 0.00030796 | 0.00030796 |   0.0 |  0.00
Modify  | 1.6573     | 1.6573     | 1.6573     |   0.0 |  1.16
Other   |            | 0.1882     |            |       |  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 = 313.109581457967, Press = 23.8072788156089
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   -30146.625   -30146.625   -30471.036   -30471.036    313.75773    313.75773    182543.45    182543.45   -645.94229   -645.94229 
    7000   -30147.459   -30147.459   -30477.749   -30477.749    319.44375    319.44375    182181.26    182181.26    734.69719    734.69719 
Loop time of 142.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.528 hours/ns, 7.027 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    | 140.26     | 140.26     | 140.26     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23265    | 0.23265    | 0.23265    |   0.0 |  0.16
Output  | 0.0002328  | 0.0002328  | 0.0002328  |   0.0 |  0.00
Modify  | 1.628      | 1.628      | 1.628      |   0.0 |  1.14
Other   |            | 0.1842     |            |       |  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 = 313.390635343386, Press = 5.00811094910643
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   -30147.459   -30147.459   -30477.749   -30477.749    319.44375    319.44375    182181.26    182181.26    734.69719    734.69719 
    8000   -30146.736   -30146.736   -30475.579   -30475.579    318.04442    318.04442    182454.46    182454.46   -393.82714   -393.82714 
Loop time of 138.396 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.443 hours/ns, 7.226 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    | 136.41     | 136.41     | 136.41     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22906    | 0.22906    | 0.22906    |   0.0 |  0.17
Output  | 0.00029425 | 0.00029425 | 0.00029425 |   0.0 |  0.00
Modify  | 1.5751     | 1.5751     | 1.5751     |   0.0 |  1.14
Other   |            | 0.1806     |            |       |  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 = 313.22306516893, Press = 5.8764016623192
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   -30146.736   -30146.736   -30475.579   -30475.579    318.04442    318.04442    182454.46    182454.46   -393.82714   -393.82714 
    9000   -30149.406   -30149.406   -30475.854   -30475.854    315.72812    315.72812    182244.27    182244.27    452.79135    452.79135 
Loop time of 143.291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.803 hours/ns, 6.979 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    | 141.22     | 141.22     | 141.22     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23431    | 0.23431    | 0.23431    |   0.0 |  0.16
Output  | 0.00031363 | 0.00031363 | 0.00031363 |   0.0 |  0.00
Modify  | 1.6508     | 1.6508     | 1.6508     |   0.0 |  1.15
Other   |            | 0.1859     |            |       |  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:      367982.0 ave      367982 max      367982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367982
Ave neighs/atom = 45.997750
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 = 313.165308834127, Press = 0.951668158442429
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   -30149.406   -30149.406   -30475.854   -30475.854    315.72812    315.72812    182244.27    182244.27    452.79135    452.79135 
   10000   -30147.309   -30147.309   -30465.184   -30465.184    307.43689    307.43689    182433.35    182433.35   -335.31941   -335.31941 
Loop time of 144.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.017 hours/ns, 6.942 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.77     | 141.77     | 141.77     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24972    | 0.24972    | 0.24972    |   0.0 |  0.17
Output  | 0.00035694 | 0.00035694 | 0.00035694 |   0.0 |  0.00
Modify  | 1.8351     | 1.8351     | 1.8351     |   0.0 |  1.27
Other   |            | 0.2012     |            |       |  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:      367974.0 ave      367974 max      367974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367974
Ave neighs/atom = 45.996750
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 = 313.163020067734, Press = -0.284875059437439
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   -30147.309   -30147.309   -30465.184   -30465.184    307.43689    307.43689    182433.35    182433.35   -335.31941   -335.31941 
   11000   -30146.557   -30146.557    -30468.17    -30468.17    311.05199    311.05199     182478.6     182478.6   -356.50286   -356.50286 
Loop time of 144.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.029 hours/ns, 6.939 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    | 142        | 142        | 142        |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23745    | 0.23745    | 0.23745    |   0.0 |  0.16
Output  | 0.0002435  | 0.0002435  | 0.0002435  |   0.0 |  0.00
Modify  | 1.674      | 1.674      | 1.674      |   0.0 |  1.16
Other   |            | 0.191      |            |       |  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 = 313.257900902895, Press = 2.04123314901614
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   -30146.557   -30146.557    -30468.17    -30468.17    311.05199    311.05199     182478.6     182478.6   -356.50286   -356.50286 
   12000    -30147.04    -30147.04   -30462.099   -30462.099    304.71337    304.71337    182435.94    182435.94   -278.74527   -278.74527 
Loop time of 144.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.016 hours/ns, 6.942 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.95     | 141.95     | 141.95     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23658    | 0.23658    | 0.23658    |   0.0 |  0.16
Output  | 0.00029787 | 0.00029787 | 0.00029787 |   0.0 |  0.00
Modify  | 1.6836     | 1.6836     | 1.6836     |   0.0 |  1.17
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:      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 = 313.274634726435, Press = 0.630570117659724
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    -30147.04    -30147.04   -30462.099   -30462.099    304.71337    304.71337    182435.94    182435.94   -278.74527   -278.74527 
   13000   -30151.919   -30151.919    -30466.35    -30466.35    304.10567    304.10567    182347.05    182347.05   -14.746105   -14.746105 
Loop time of 144.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.001 hours/ns, 6.944 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    | 141.69     | 141.69     | 141.69     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25221    | 0.25221    | 0.25221    |   0.0 |  0.18
Output  | 0.00031524 | 0.00031524 | 0.00031524 |   0.0 |  0.00
Modify  | 1.8594     | 1.8594     | 1.8594     |   0.0 |  1.29
Other   |            | 0.2044     |            |       |  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:      367980.0 ave      367980 max      367980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367980
Ave neighs/atom = 45.997500
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 = 313.268049735697, Press = 1.25675630794951
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   -30151.919   -30151.919    -30466.35    -30466.35    304.10567    304.10567    182347.05    182347.05   -14.746105   -14.746105 
   14000   -30152.617   -30152.617   -30466.847   -30466.847    303.91232    303.91232    182498.77    182498.77   -567.79666   -567.79666 
Loop time of 143.944 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.984 hours/ns, 6.947 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    | 141.67     | 141.67     | 141.67     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24571    | 0.24571    | 0.24571    |   0.0 |  0.17
Output  | 0.0002374  | 0.0002374  | 0.0002374  |   0.0 |  0.00
Modify  | 1.8229     | 1.8229     | 1.8229     |   0.0 |  1.27
Other   |            | 0.2004     |            |       |  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:      367978.0 ave      367978 max      367978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367978
Ave neighs/atom = 45.997250
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 = 313.230541846589, Press = -1.03424959566518
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   -30152.617   -30152.617   -30466.847   -30466.847    303.91232    303.91232    182498.77    182498.77   -567.79666   -567.79666 
   15000   -30144.914   -30144.914   -30467.381   -30467.381      311.878      311.878    182167.18    182167.18    814.78561    814.78561 
Loop time of 143.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.996 hours/ns, 6.945 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.69     | 141.69     | 141.69     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24956    | 0.24956    | 0.24956    |   0.0 |  0.17
Output  | 0.00063685 | 0.00063685 | 0.00063685 |   0.0 |  0.00
Modify  | 1.8459     | 1.8459     | 1.8459     |   0.0 |  1.28
Other   |            | 0.2032     |            |       |  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:      367978.0 ave      367978 max      367978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367978
Ave neighs/atom = 45.997250
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 = 313.178025153931, Press = 0.941861025898818
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   -30144.914   -30144.914   -30467.381   -30467.381      311.878      311.878    182167.18    182167.18    814.78561    814.78561 
   16000   -30148.254   -30148.254   -30468.563   -30468.563    309.79071    309.79071    182634.52    182634.52   -1114.5789   -1114.5789 
Loop time of 143.713 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.601 ns/day, 39.920 hours/ns, 6.958 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.5      | 141.5      | 141.5      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24383    | 0.24383    | 0.24383    |   0.0 |  0.17
Output  | 0.00023605 | 0.00023605 | 0.00023605 |   0.0 |  0.00
Modify  | 1.7697     | 1.7697     | 1.7697     |   0.0 |  1.23
Other   |            | 0.1943     |            |       |  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:      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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
182378.28228056

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0