# 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 0 0) 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 0 0) to (54.309995 54.309995 54.309995)
  create_atoms CPU = 0.001 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 57.7327 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.497 ns/day, 16.037 hours/ns, 17.321 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.225     | 57.225     | 57.225     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047399   | 0.047399   | 0.047399   |   0.0 |  0.08
Output  | 0.00022321 | 0.00022321 | 0.00022321 |   0.0 |  0.00
Modify  | 0.43213    | 0.43213    | 0.43213    |   0.0 |  0.75
Other   |            | 0.02761    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 83.2856 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.037 ns/day, 23.135 hours/ns, 12.007 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.637     | 82.637     | 82.637     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067864   | 0.067864   | 0.067864   |   0.0 |  0.08
Output  | 0.00012263 | 0.00012263 | 0.00012263 |   0.0 |  0.00
Modify  | 0.54381    | 0.54381    | 0.54381    |   0.0 |  0.65
Other   |            | 0.03689    |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581860 ave      581860 max      581860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581860
Ave neighs/atom = 72.7325
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 52.3871 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.649 ns/day, 14.552 hours/ns, 19.089 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.02      | 52.02      | 52.02      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045813   | 0.045813   | 0.045813   |   0.0 |  0.09
Output  | 8.3026e-05 | 8.3026e-05 | 8.3026e-05 |   0.0 |  0.00
Modify  | 0.29651    | 0.29651    | 0.29651    |   0.0 |  0.57
Other   |            | 0.0248     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8595 ave        8595 max        8595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581650 ave      581650 max      581650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581650
Ave neighs/atom = 72.70625
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 79.7584 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.083 ns/day, 22.155 hours/ns, 12.538 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.165     | 79.165     | 79.165     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056871   | 0.056871   | 0.056871   |   0.0 |  0.07
Output  | 0.00011706 | 0.00011706 | 0.00011706 |   0.0 |  0.00
Modify  | 0.48987    | 0.48987    | 0.48987    |   0.0 |  0.61
Other   |            | 0.04661    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       580830 ave      580830 max      580830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580830
Ave neighs/atom = 72.60375
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 74.1407 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.165 ns/day, 20.595 hours/ns, 13.488 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.593     | 73.593     | 73.593     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0774     | 0.0774     | 0.0774     |   0.0 |  0.10
Output  | 8.8536e-05 | 8.8536e-05 | 8.8536e-05 |   0.0 |  0.00
Modify  | 0.43465    | 0.43465    | 0.43465    |   0.0 |  0.59
Other   |            | 0.03585    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581018 ave      581018 max      581018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581018
Ave neighs/atom = 72.62725
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 82.2466 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.050 ns/day, 22.846 hours/ns, 12.159 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.612     | 81.612     | 81.612     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057471   | 0.057471   | 0.057471   |   0.0 |  0.07
Output  | 8.7705e-05 | 8.7705e-05 | 8.7705e-05 |   0.0 |  0.00
Modify  | 0.52978    | 0.52978    | 0.52978    |   0.0 |  0.64
Other   |            | 0.04705    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581452 ave      581452 max      581452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581452
Ave neighs/atom = 72.6815
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 76.8826 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.124 ns/day, 21.356 hours/ns, 13.007 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.178     | 76.178     | 76.178     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068345   | 0.068345   | 0.068345   |   0.0 |  0.09
Output  | 6.397e-05  | 6.397e-05  | 6.397e-05  |   0.0 |  0.00
Modify  | 0.56966    | 0.56966    | 0.56966    |   0.0 |  0.74
Other   |            | 0.06665    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       582968 ave      582968 max      582968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582968
Ave neighs/atom = 72.871
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 44.2624 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.928     | 43.928     | 43.928     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037828   | 0.037828   | 0.037828   |   0.0 |  0.09
Output  | 0.00010186 | 0.00010186 | 0.00010186 |   0.0 |  0.00
Modify  | 0.27116    | 0.27116    | 0.27116    |   0.0 |  0.61
Other   |            | 0.02536    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581988 ave      581988 max      581988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581988
Ave neighs/atom = 72.7485
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 43.7823 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.973 ns/day, 12.162 hours/ns, 22.840 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.45      | 43.45      | 43.45      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037446   | 0.037446   | 0.037446   |   0.0 |  0.09
Output  | 8.8756e-05 | 8.8756e-05 | 8.8756e-05 |   0.0 |  0.00
Modify  | 0.26902    | 0.26902    | 0.26902    |   0.0 |  0.61
Other   |            | 0.02525    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8595 ave        8595 max        8595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       580750 ave      580750 max      580750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580750
Ave neighs/atom = 72.59375
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 43.5322 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.985 ns/day, 12.092 hours/ns, 22.971 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.21      | 43.21      | 43.21      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036565   | 0.036565   | 0.036565   |   0.0 |  0.08
Output  | 5.872e-05  | 5.872e-05  | 5.872e-05  |   0.0 |  0.00
Modify  | 0.26043    | 0.26043    | 0.26043    |   0.0 |  0.60
Other   |            | 0.02548    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581282 ave      581282 max      581282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581282
Ave neighs/atom = 72.66025
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 67.9711 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.271 ns/day, 18.881 hours/ns, 14.712 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.486     | 67.486     | 67.486     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056968   | 0.056968   | 0.056968   |   0.0 |  0.08
Output  | 8.8156e-05 | 8.8156e-05 | 8.8156e-05 |   0.0 |  0.00
Modify  | 0.39158    | 0.39158    | 0.39158    |   0.0 |  0.58
Other   |            | 0.03598    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8597 ave        8597 max        8597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581824 ave      581824 max      581824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581824
Ave neighs/atom = 72.728
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 51.9283 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.664 ns/day, 14.425 hours/ns, 19.257 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.536     | 51.536     | 51.536     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046367   | 0.046367   | 0.046367   |   0.0 |  0.09
Output  | 8.9377e-05 | 8.9377e-05 | 8.9377e-05 |   0.0 |  0.00
Modify  | 0.32038    | 0.32038    | 0.32038    |   0.0 |  0.62
Other   |            | 0.02556    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8595 ave        8595 max        8595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       582246 ave      582246 max      582246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582246
Ave neighs/atom = 72.78075
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 58.1061 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.141 hours/ns, 17.210 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.648     | 57.648     | 57.648     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057477   | 0.057477   | 0.057477   |   0.0 |  0.10
Output  | 5.7738e-05 | 5.7738e-05 | 5.7738e-05 |   0.0 |  0.00
Modify  | 0.36487    | 0.36487    | 0.36487    |   0.0 |  0.63
Other   |            | 0.03563    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       583382 ave      583382 max      583382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583382
Ave neighs/atom = 72.92275
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 75.9519 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.138 ns/day, 21.098 hours/ns, 13.166 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.5       | 75.5       | 75.5       |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057329   | 0.057329   | 0.057329   |   0.0 |  0.08
Output  | 8.5531e-05 | 8.5531e-05 | 8.5531e-05 |   0.0 |  0.00
Modify  | 0.34738    | 0.34738    | 0.34738    |   0.0 |  0.46
Other   |            | 0.04757    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8595 ave        8595 max        8595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581338 ave      581338 max      581338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581338
Ave neighs/atom = 72.66725
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 62.6969 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.378 ns/day, 17.416 hours/ns, 15.950 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.31      | 62.31      | 62.31      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036607   | 0.036607   | 0.036607   |   0.0 |  0.06
Output  | 9.2473e-05 | 9.2473e-05 | 9.2473e-05 |   0.0 |  0.00
Modify  | 0.32232    | 0.32232    | 0.32232    |   0.0 |  0.51
Other   |            | 0.02749    |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581676 ave      581676 max      581676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581676
Ave neighs/atom = 72.7095
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 82.6484 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.045 ns/day, 22.958 hours/ns, 12.099 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.061     | 82.061     | 82.061     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070715   | 0.070715   | 0.070715   |   0.0 |  0.09
Output  | 9.632e-05  | 9.632e-05  | 9.632e-05  |   0.0 |  0.00
Modify  | 0.45549    | 0.45549    | 0.45549    |   0.0 |  0.55
Other   |            | 0.06117    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8593 ave        8593 max        8593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       582172 ave      582172 max      582172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582172
Ave neighs/atom = 72.7715
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 56.3587 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.533 ns/day, 15.655 hours/ns, 17.743 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.912     | 55.912     | 55.912     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058322   | 0.058322   | 0.058322   |   0.0 |  0.10
Output  | 5.9732e-05 | 5.9732e-05 | 5.9732e-05 |   0.0 |  0.00
Modify  | 0.31832    | 0.31832    | 0.31832    |   0.0 |  0.56
Other   |            | 0.06997    |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581400 ave      581400 max      581400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581400
Ave neighs/atom = 72.675
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 49.6065 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.742 ns/day, 13.780 hours/ns, 20.159 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.237     | 49.237     | 49.237     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036734   | 0.036734   | 0.036734   |   0.0 |  0.07
Output  | 8.545e-05  | 8.545e-05  | 8.545e-05  |   0.0 |  0.00
Modify  | 0.30518    | 0.30518    | 0.30518    |   0.0 |  0.62
Other   |            | 0.02717    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       583332 ave      583332 max      583332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583332
Ave neighs/atom = 72.9165
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 85.5632 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.768 hours/ns, 11.687 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.826     | 84.826     | 84.826     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036558   | 0.036558   | 0.036558   |   0.0 |  0.04
Output  | 8.9308e-05 | 8.9308e-05 | 8.9308e-05 |   0.0 |  0.00
Modify  | 0.67392    | 0.67392    | 0.67392    |   0.0 |  0.79
Other   |            | 0.02628    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8596 ave        8596 max        8596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       583320 ave      583320 max      583320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583320
Ave neighs/atom = 72.915
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 93.4809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.967 hours/ns, 10.697 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.713     | 92.713     | 92.713     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078079   | 0.078079   | 0.078079   |   0.0 |  0.08
Output  | 9.594e-05  | 9.594e-05  | 9.594e-05  |   0.0 |  0.00
Modify  | 0.64275    | 0.64275    | 0.64275    |   0.0 |  0.69
Other   |            | 0.04706    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581210 ave      581210 max      581210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581210
Ave neighs/atom = 72.65125
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 79.8175 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.082 ns/day, 22.172 hours/ns, 12.529 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.241     | 79.241     | 79.241     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057436   | 0.057436   | 0.057436   |   0.0 |  0.07
Output  | 9.9837e-05 | 9.9837e-05 | 9.9837e-05 |   0.0 |  0.00
Modify  | 0.49298    | 0.49298    | 0.49298    |   0.0 |  0.62
Other   |            | 0.02615    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581724 ave      581724 max      581724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581724
Ave neighs/atom = 72.7155
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 94.9702 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.910 ns/day, 26.381 hours/ns, 10.530 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.26      | 94.26      | 94.26      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10013    | 0.10013    | 0.10013    |   0.0 |  0.11
Output  | 8.9818e-05 | 8.9818e-05 | 8.9818e-05 |   0.0 |  0.00
Modify  | 0.50135    | 0.50135    | 0.50135    |   0.0 |  0.53
Other   |            | 0.1082     |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581722 ave      581722 max      581722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581722
Ave neighs/atom = 72.71525
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 62.3926 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.385 ns/day, 17.331 hours/ns, 16.028 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.897     | 61.897     | 61.897     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037313   | 0.037313   | 0.037313   |   0.0 |  0.06
Output  | 0.00018527 | 0.00018527 | 0.00018527 |   0.0 |  0.00
Modify  | 0.41564    | 0.41564    | 0.41564    |   0.0 |  0.67
Other   |            | 0.04288    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581872 ave      581872 max      581872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581872
Ave neighs/atom = 72.734
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 53.9042 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.603 ns/day, 14.973 hours/ns, 18.551 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.494     | 53.494     | 53.494     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037848   | 0.037848   | 0.037848   |   0.0 |  0.07
Output  | 8.9818e-05 | 8.9818e-05 | 8.9818e-05 |   0.0 |  0.00
Modify  | 0.3454     | 0.3454     | 0.3454     |   0.0 |  0.64
Other   |            | 0.02672    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8597 ave        8597 max        8597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       582856 ave      582856 max      582856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582856
Ave neighs/atom = 72.857
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 49.2443 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.755 ns/day, 13.679 hours/ns, 20.307 timesteps/s
90.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.884     | 48.884     | 48.884     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048223   | 0.048223   | 0.048223   |   0.0 |  0.10
Output  | 9.2414e-05 | 9.2414e-05 | 9.2414e-05 |   0.0 |  0.00
Modify  | 0.28189    | 0.28189    | 0.28189    |   0.0 |  0.57
Other   |            | 0.02968    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8597 ave        8597 max        8597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       582180 ave      582180 max      582180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582180
Ave neighs/atom = 72.7725
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 51.4879 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.678 ns/day, 14.302 hours/ns, 19.422 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.099     | 51.099     | 51.099     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0598     | 0.0598     | 0.0598     |   0.0 |  0.12
Output  | 9.019e-05  | 9.019e-05  | 9.019e-05  |   0.0 |  0.00
Modify  | 0.30372    | 0.30372    | 0.30372    |   0.0 |  0.59
Other   |            | 0.02581    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       581916 ave      581916 max      581916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581916
Ave neighs/atom = 72.7395
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