# 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 5.430999547243119*${_u_distance}
variable latticeconst_converted equal 5.430999547243119*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099954724312
Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995
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 (54.309995 54.309995 54.309995)
  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 (54.309995 54.309995 54.309995)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.437927777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.437927777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.437927777 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_050147023220_001#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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    160191.44    160191.44    2158.9054    2158.9054 
    1000   -36361.484   -36361.484   -36702.952   -36702.952    330.25582    330.25582    161725.27    161725.27    326.15892    326.15892 
Loop time of 85.1555 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.015 ns/day, 23.654 hours/ns, 11.743 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    | 84.449     | 84.449     | 84.449     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074187   | 0.074187   | 0.074187   |   0.0 |  0.09
Output  | 0.00031107 | 0.00031107 | 0.00031107 |   0.0 |  0.00
Modify  | 0.55013    | 0.55013    | 0.55013    |   0.0 |  0.65
Other   |            | 0.08172    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36361.484   -36361.484   -36702.952   -36702.952    330.25582    330.25582    161725.27    161725.27    326.15892    326.15892 
    2000   -36398.313   -36398.313   -36714.018   -36714.018    305.33827    305.33827     161747.1     161747.1   -194.08906   -194.08906 
Loop time of 87.3629 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.989 ns/day, 24.267 hours/ns, 11.447 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    | 86.661     | 86.661     | 86.661     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073707   | 0.073707   | 0.073707   |   0.0 |  0.08
Output  | 0.00016351 | 0.00016351 | 0.00016351 |   0.0 |  0.00
Modify  | 0.54731    | 0.54731    | 0.54731    |   0.0 |  0.63
Other   |            | 0.08059    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581860.0 ave      581860 max      581860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581860
Ave neighs/atom = 72.732500
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36398.313   -36398.313   -36714.018   -36714.018    305.33827    305.33827     161747.1     161747.1   -194.08906   -194.08906 
    3000   -36380.407   -36380.407   -36716.317   -36716.317    324.88013    324.88013    161802.77    161802.77   -343.77131   -343.77131 
Loop time of 87.1139 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.992 ns/day, 24.198 hours/ns, 11.479 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    | 86.413     | 86.413     | 86.413     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074073   | 0.074073   | 0.074073   |   0.0 |  0.09
Output  | 0.00015744 | 0.00015744 | 0.00015744 |   0.0 |  0.00
Modify  | 0.54698    | 0.54698    | 0.54698    |   0.0 |  0.63
Other   |            | 0.08005    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      581650.0 ave      581650 max      581650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581650
Ave neighs/atom = 72.706250
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36380.407   -36380.407   -36716.317   -36716.317    324.88013    324.88013    161802.77    161802.77   -343.77131   -343.77131 
    4000   -36385.523   -36385.523   -36712.779   -36712.779    316.50945    316.50945    161754.29    161754.29   -70.778423   -70.778423 
Loop time of 87.1418 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.991 ns/day, 24.206 hours/ns, 11.476 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    | 86.439     | 86.439     | 86.439     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073969   | 0.073969   | 0.073969   |   0.0 |  0.08
Output  | 0.00015803 | 0.00015803 | 0.00015803 |   0.0 |  0.00
Modify  | 0.54835    | 0.54835    | 0.54835    |   0.0 |  0.63
Other   |            | 0.08014    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580830.0 ave      580830 max      580830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580830
Ave neighs/atom = 72.603750
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36385.523   -36385.523   -36712.779   -36712.779    316.50945    316.50945    161754.29    161754.29   -70.778423   -70.778423 
    5000   -36388.279   -36388.279   -36715.289   -36715.289    316.27244    316.27244    161691.92    161691.92     268.2526     268.2526 
Loop time of 87.0962 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 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    | 86.393     | 86.393     | 86.393     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074098   | 0.074098   | 0.074098   |   0.0 |  0.09
Output  | 9.3008e-05 | 9.3008e-05 | 9.3008e-05 |   0.0 |  0.00
Modify  | 0.54906    | 0.54906    | 0.54906    |   0.0 |  0.63
Other   |            | 0.07986    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581018.0 ave      581018 max      581018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581018
Ave neighs/atom = 72.627250
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 = 313.622168398734, Press = 107.576508408419
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36388.279   -36388.279   -36715.289   -36715.289    316.27244    316.27244    161691.92    161691.92     268.2526     268.2526 
    6000    -36383.32    -36383.32   -36707.922   -36707.922    313.94292    313.94292    161632.53    161632.53    713.55813    713.55813 
Loop time of 87.2961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.990 ns/day, 24.249 hours/ns, 11.455 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    | 86.565     | 86.565     | 86.565     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075931   | 0.075931   | 0.075931   |   0.0 |  0.09
Output  | 0.0001282  | 0.0001282  | 0.0001282  |   0.0 |  0.00
Modify  | 0.56916    | 0.56916    | 0.56916    |   0.0 |  0.65
Other   |            | 0.0855     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581452.0 ave      581452 max      581452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581452
Ave neighs/atom = 72.681500
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 = 312.982814381276, Press = -1.05075376294115
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -36383.32    -36383.32   -36707.922   -36707.922    313.94292    313.94292    161632.53    161632.53    713.55813    713.55813 
    7000   -36388.941   -36388.941   -36706.896   -36706.896    307.51353    307.51353    161708.81    161708.81    236.58002    236.58002 
Loop time of 88.1189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.477 hours/ns, 11.348 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    | 87.358     | 87.358     | 87.358     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079943   | 0.079943   | 0.079943   |   0.0 |  0.09
Output  | 0.00012745 | 0.00012745 | 0.00012745 |   0.0 |  0.00
Modify  | 0.58566    | 0.58566    | 0.58566    |   0.0 |  0.66
Other   |            | 0.09493    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      582968.0 ave      582968 max      582968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582968
Ave neighs/atom = 72.871000
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 = 313.126498612025, Press = -13.9860698114051
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36388.941   -36388.941   -36706.896   -36706.896    307.51353    307.51353    161708.81    161708.81    236.58002    236.58002 
    8000   -36380.968   -36380.968   -36712.203   -36712.203    320.35838    320.35838    161866.19    161866.19    -687.6059    -687.6059 
Loop time of 87.5383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.316 hours/ns, 11.424 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    | 86.797     | 86.797     | 86.797     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077198   | 0.077198   | 0.077198   |   0.0 |  0.09
Output  | 0.00013095 | 0.00013095 | 0.00013095 |   0.0 |  0.00
Modify  | 0.57502    | 0.57502    | 0.57502    |   0.0 |  0.66
Other   |            | 0.08908    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581988.0 ave      581988 max      581988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581988
Ave neighs/atom = 72.748500
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 = 313.033355852206, Press = -2.85818441785964
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36380.968   -36380.968   -36712.203   -36712.203    320.35838    320.35838    161866.19    161866.19    -687.6059    -687.6059 
    9000   -36391.565   -36391.565   -36715.326   -36715.326    313.12913    313.12913    161792.44    161792.44   -399.75277   -399.75277 
Loop time of 87.5863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.330 hours/ns, 11.417 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    | 86.839     | 86.839     | 86.839     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077693   | 0.077693   | 0.077693   |   0.0 |  0.09
Output  | 0.00026865 | 0.00026865 | 0.00026865 |   0.0 |  0.00
Modify  | 0.57855    | 0.57855    | 0.57855    |   0.0 |  0.66
Other   |            | 0.09063    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      580750.0 ave      580750 max      580750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580750
Ave neighs/atom = 72.593750
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 = 313.122720526652, Press = 2.50011946480411
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36391.565   -36391.565   -36715.326   -36715.326    313.12913    313.12913    161792.44    161792.44   -399.75277   -399.75277 
   10000   -36384.539   -36384.539   -36711.758   -36711.758    316.47393    316.47393    161745.92    161745.92   -44.767706   -44.767706 
Loop time of 87.6107 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.336 hours/ns, 11.414 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    | 86.864     | 86.864     | 86.864     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077538   | 0.077538   | 0.077538   |   0.0 |  0.09
Output  | 0.00012846 | 0.00012846 | 0.00012846 |   0.0 |  0.00
Modify  | 0.57844    | 0.57844    | 0.57844    |   0.0 |  0.66
Other   |            | 0.09083    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581282.0 ave      581282 max      581282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581282
Ave neighs/atom = 72.660250
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 = 313.185954749235, Press = 2.36429142261994
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36384.539   -36384.539   -36711.758   -36711.758    316.47393    316.47393    161745.92    161745.92   -44.767706   -44.767706 
   11000   -36377.505   -36377.505   -36705.977   -36705.977    317.68607    317.68607    161693.94    161693.94     429.1225     429.1225 
Loop time of 87.4947 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.304 hours/ns, 11.429 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    | 86.75      | 86.75      | 86.75      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077425   | 0.077425   | 0.077425   |   0.0 |  0.09
Output  | 0.00012885 | 0.00012885 | 0.00012885 |   0.0 |  0.00
Modify  | 0.57761    | 0.57761    | 0.57761    |   0.0 |  0.66
Other   |            | 0.08993    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      581824.0 ave      581824 max      581824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581824
Ave neighs/atom = 72.728000
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 = 313.239909894548, Press = 1.43267154044827
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36377.505   -36377.505   -36705.977   -36705.977    317.68607    317.68607    161693.94    161693.94     429.1225     429.1225 
   12000   -36386.425   -36386.425    -36705.05    -36705.05    308.16234    308.16234    161591.48    161591.48    915.49136    915.49136 
Loop time of 87.6503 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.347 hours/ns, 11.409 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    | 86.903     | 86.903     | 86.903     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077837   | 0.077837   | 0.077837   |   0.0 |  0.09
Output  | 0.00012722 | 0.00012722 | 0.00012722 |   0.0 |  0.00
Modify  | 0.5786     | 0.5786     | 0.5786     |   0.0 |  0.66
Other   |            | 0.09022    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      582246.0 ave      582246 max      582246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582246
Ave neighs/atom = 72.780750
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 = 313.370331219135, Press = -2.67150563297085
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36386.425   -36386.425    -36705.05    -36705.05    308.16234    308.16234    161591.48    161591.48    915.49136    915.49136 
   13000   -36384.922   -36384.922   -36710.958   -36710.958    315.33086    315.33086    161805.29    161805.29   -343.49081   -343.49081 
Loop time of 87.9125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.983 ns/day, 24.420 hours/ns, 11.375 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    | 87.16      | 87.16      | 87.16      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078934   | 0.078934   | 0.078934   |   0.0 |  0.09
Output  | 0.00013108 | 0.00013108 | 0.00013108 |   0.0 |  0.00
Modify  | 0.5814     | 0.5814     | 0.5814     |   0.0 |  0.66
Other   |            | 0.09199    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      583382.0 ave      583382 max      583382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583382
Ave neighs/atom = 72.922750
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 = 313.442808985356, Press = -2.97050757210424
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36384.922   -36384.922   -36710.958   -36710.958    315.33086    315.33086    161805.29    161805.29   -343.49081   -343.49081 
   14000   -36385.619   -36385.619   -36710.009   -36710.009    313.73833    313.73833     161841.6     161841.6   -610.39702   -610.39702 
Loop time of 87.9561 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.982 ns/day, 24.432 hours/ns, 11.369 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    | 87.189     | 87.189     | 87.189     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07985    | 0.07985    | 0.07985    |   0.0 |  0.09
Output  | 0.00087818 | 0.00087818 | 0.00087818 |   0.0 |  0.00
Modify  | 0.58963    | 0.58963    | 0.58963    |   0.0 |  0.67
Other   |            | 0.09662    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      581338.0 ave      581338 max      581338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581338
Ave neighs/atom = 72.667250
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 = 313.381720689148, Press = 0.156686592247195
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36385.619   -36385.619   -36710.009   -36710.009    313.73833    313.73833     161841.6     161841.6   -610.39702   -610.39702 
   15000   -36382.514   -36382.514   -36707.802   -36707.802    314.60631    314.60631    161802.56    161802.56   -353.09372   -353.09372 
Loop time of 87.7058 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.363 hours/ns, 11.402 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    | 86.927     | 86.927     | 86.927     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079389   | 0.079389   | 0.079389   |   0.0 |  0.09
Output  | 0.00013603 | 0.00013603 | 0.00013603 |   0.0 |  0.00
Modify  | 0.59451    | 0.59451    | 0.59451    |   0.0 |  0.68
Other   |            | 0.105      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581676.0 ave      581676 max      581676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581676
Ave neighs/atom = 72.709500
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 = 313.521469825832, Press = 1.2851306080067
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36382.514   -36382.514   -36707.802   -36707.802    314.60631    314.60631    161802.56    161802.56   -353.09372   -353.09372 
   16000   -36388.361   -36388.361   -36716.028   -36716.028    316.90739    316.90739    161702.78    161702.78    144.65252    144.65252 
Loop time of 87.3187 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.989 ns/day, 24.255 hours/ns, 11.452 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    | 86.564     | 86.564     | 86.564     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077433   | 0.077433   | 0.077433   |   0.0 |  0.09
Output  | 0.00021748 | 0.00021748 | 0.00021748 |   0.0 |  0.00
Modify  | 0.58116    | 0.58116    | 0.58116    |   0.0 |  0.67
Other   |            | 0.09603    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      582172.0 ave      582172 max      582172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582172
Ave neighs/atom = 72.771500
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 = 313.515207348759, Press = 1.77252617637075
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36388.361   -36388.361   -36716.028   -36716.028    316.90739    316.90739    161702.78    161702.78    144.65252    144.65252 
   17000   -36388.014   -36388.014   -36707.903   -36707.903    309.38435    309.38435    161553.38    161553.38    1058.6487    1058.6487 
Loop time of 86.7607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.100 hours/ns, 11.526 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    | 86.04      | 86.04      | 86.04      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075078   | 0.075078   | 0.075078   |   0.0 |  0.09
Output  | 0.00012788 | 0.00012788 | 0.00012788 |   0.0 |  0.00
Modify  | 0.56302    | 0.56302    | 0.56302    |   0.0 |  0.65
Other   |            | 0.08273    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581400.0 ave      581400 max      581400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581400
Ave neighs/atom = 72.675000
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 = 313.570976620451, Press = 0.9006992003057
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36388.014   -36388.014   -36707.903   -36707.903    309.38435    309.38435    161553.38    161553.38    1058.6487    1058.6487 
   18000   -36381.647   -36381.647   -36702.268   -36702.268    310.09301    310.09301    161612.79    161612.79    871.49297    871.49297 
Loop time of 86.8989 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.994 ns/day, 24.139 hours/ns, 11.508 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    | 86.178     | 86.178     | 86.178     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075437   | 0.075437   | 0.075437   |   0.0 |  0.09
Output  | 0.00012926 | 0.00012926 | 0.00012926 |   0.0 |  0.00
Modify  | 0.56298    | 0.56298    | 0.56298    |   0.0 |  0.65
Other   |            | 0.0824     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      583332.0 ave      583332 max      583332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583332
Ave neighs/atom = 72.916500
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 = 313.540599501872, Press = -2.11398658514063
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36381.647   -36381.647   -36702.268   -36702.268    310.09301    310.09301    161612.79    161612.79    871.49297    871.49297 
   19000    -36389.27    -36389.27   -36715.092   -36715.092    315.12296    315.12296    161790.08    161790.08   -335.84759   -335.84759 
Loop time of 86.8435 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.123 hours/ns, 11.515 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    | 86.123     | 86.123     | 86.123     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074956   | 0.074956   | 0.074956   |   0.0 |  0.09
Output  | 0.00012815 | 0.00012815 | 0.00012815 |   0.0 |  0.00
Modify  | 0.5628     | 0.5628     | 0.5628     |   0.0 |  0.65
Other   |            | 0.08245    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      583320.0 ave      583320 max      583320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583320
Ave neighs/atom = 72.915000
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 = 313.573086244073, Press = -0.975118969269022
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -36389.27    -36389.27   -36715.092   -36715.092    315.12296    315.12296    161790.08    161790.08   -335.84759   -335.84759 
   20000   -36392.173   -36392.173   -36714.158   -36714.158    311.41122    311.41122    161795.71    161795.71   -432.95021   -432.95021 
Loop time of 86.7058 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.085 hours/ns, 11.533 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    | 85.985     | 85.985     | 85.985     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075324   | 0.075324   | 0.075324   |   0.0 |  0.09
Output  | 9.2644e-05 | 9.2644e-05 | 9.2644e-05 |   0.0 |  0.00
Modify  | 0.56268    | 0.56268    | 0.56268    |   0.0 |  0.65
Other   |            | 0.08237    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581210.0 ave      581210 max      581210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581210
Ave neighs/atom = 72.651250
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 = 313.557305884221, Press = 0.365016008544077
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36392.173   -36392.173   -36714.158   -36714.158    311.41122    311.41122    161795.71    161795.71   -432.95021   -432.95021 
   21000   -36382.173   -36382.173   -36708.096   -36708.096    315.22029    315.22029    161786.45    161786.45   -213.29666   -213.29666 
Loop time of 86.8265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.118 hours/ns, 11.517 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    | 86.105     | 86.105     | 86.105     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075367   | 0.075367   | 0.075367   |   0.0 |  0.09
Output  | 0.00013535 | 0.00013535 | 0.00013535 |   0.0 |  0.00
Modify  | 0.5632     | 0.5632     | 0.5632     |   0.0 |  0.65
Other   |            | 0.08265    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581724.0 ave      581724 max      581724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581724
Ave neighs/atom = 72.715500
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 = 313.47884800566, Press = 0.8263192185385
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36382.173   -36382.173   -36708.096   -36708.096    315.22029    315.22029    161786.45    161786.45   -213.29666   -213.29666 
   22000   -36386.775   -36386.775    -36710.44    -36710.44    313.03728    313.03728    161691.27    161691.27    317.59297    317.59297 
Loop time of 86.8064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.113 hours/ns, 11.520 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    | 86.085     | 86.085     | 86.085     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075308   | 0.075308   | 0.075308   |   0.0 |  0.09
Output  | 0.00012648 | 0.00012648 | 0.00012648 |   0.0 |  0.00
Modify  | 0.56328    | 0.56328    | 0.56328    |   0.0 |  0.65
Other   |            | 0.08262    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581722.0 ave      581722 max      581722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581722
Ave neighs/atom = 72.715250
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 = 313.394210490353, Press = 1.40691539671601
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36386.775   -36386.775    -36710.44    -36710.44    313.03728    313.03728    161691.27    161691.27    317.59297    317.59297 
   23000   -36385.973   -36385.973    -36712.45    -36712.45     315.7567     315.7567    161538.68    161538.68    1181.7701    1181.7701 
Loop time of 86.8747 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.132 hours/ns, 11.511 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    | 86.154     | 86.154     | 86.154     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07491    | 0.07491    | 0.07491    |   0.0 |  0.09
Output  | 9.1198e-05 | 9.1198e-05 | 9.1198e-05 |   0.0 |  0.00
Modify  | 0.56311    | 0.56311    | 0.56311    |   0.0 |  0.65
Other   |            | 0.0826     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581872.0 ave      581872 max      581872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581872
Ave neighs/atom = 72.734000
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 = 313.299823103537, Press = 0.642648942539387
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36385.973   -36385.973    -36712.45    -36712.45     315.7567     315.7567    161538.68    161538.68    1181.7701    1181.7701 
   24000   -36390.016   -36390.016   -36714.308   -36714.308    313.64283    313.64283     161654.7     161654.7    465.19185    465.19185 
Loop time of 86.874 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.132 hours/ns, 11.511 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    | 86.154     | 86.154     | 86.154     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074801   | 0.074801   | 0.074801   |   0.0 |  0.09
Output  | 0.00012743 | 0.00012743 | 0.00012743 |   0.0 |  0.00
Modify  | 0.56307    | 0.56307    | 0.56307    |   0.0 |  0.65
Other   |            | 0.08247    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      582856.0 ave      582856 max      582856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582856
Ave neighs/atom = 72.857000
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 = 313.263865547691, Press = -0.823194340495425
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36390.016   -36390.016   -36714.308   -36714.308    313.64283    313.64283     161654.7     161654.7    465.19185    465.19185 
   25000   -36385.482   -36385.482   -36705.261   -36705.261    309.27834    309.27834    161789.54    161789.54   -224.96747   -224.96747 
Loop time of 86.9013 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.994 ns/day, 24.139 hours/ns, 11.507 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    | 86.18      | 86.18      | 86.18      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075159   | 0.075159   | 0.075159   |   0.0 |  0.09
Output  | 0.00012659 | 0.00012659 | 0.00012659 |   0.0 |  0.00
Modify  | 0.56318    | 0.56318    | 0.56318    |   0.0 |  0.65
Other   |            | 0.0825     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      582180.0 ave      582180 max      582180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582180
Ave neighs/atom = 72.772500
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 = 313.182751012598, Press = -0.509261057895421
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36385.482   -36385.482   -36705.261   -36705.261    309.27834    309.27834    161789.54    161789.54   -224.96747   -224.96747 
   26000   -36392.865   -36392.865   -36709.175   -36709.175    305.92329    305.92329    161821.38    161821.38   -535.04614   -535.04614 
Loop time of 86.807 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.995 ns/day, 24.113 hours/ns, 11.520 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    | 86.086     | 86.086     | 86.086     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07516    | 0.07516    | 0.07516    |   0.0 |  0.09
Output  | 0.00012642 | 0.00012642 | 0.00012642 |   0.0 |  0.00
Modify  | 0.56297    | 0.56297    | 0.56297    |   0.0 |  0.65
Other   |            | 0.0825     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581916.0 ave      581916 max      581916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581916
Ave neighs/atom = 72.739500
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
161742.771725319

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0