# 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 3.1638794839382167*${_u_distance}
variable latticeconst_converted equal 3.1638794839382167*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16387948393822
Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31670.8556605788    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.8556605788/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.8556605788/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.8556605788/(1*1*${_u_distance})
variable      V0_metal equal 31670.8556605788/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31670.8556605788*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31670.8556605788 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_227263111062_001#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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17239.085     -17239.085     -17320         -17320          313.15         313.15         31670.856      31670.856      2728.8827      2728.8827    
      1000  -17155.937     -17155.937     -17238.737     -17238.737      320.44397      320.44397      31779.945      31779.945      1373.584       1373.584     
Loop time of 13.2424 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.524 ns/day, 3.678 hours/ns, 75.515 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    | 13.164     | 13.164     | 13.164     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011707   | 0.011707   | 0.011707   |   0.0 |  0.09
Output  | 0.00026983 | 0.00026983 | 0.00026983 |   0.0 |  0.00
Modify  | 0.061156   | 0.061156   | 0.061156   |   0.0 |  0.46
Other   |            | 0.005143   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17155.937     -17155.937     -17238.737     -17238.737      320.44397      320.44397      31779.945      31779.945      1373.584       1373.584     
      2000  -17155.457     -17155.457     -17234.935     -17234.935      307.58603      307.58603      31817.847      31817.847     -2048.3832     -2048.3832    
Loop time of 18.1438 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.762 ns/day, 5.040 hours/ns, 55.115 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    | 18.067     | 18.067     | 18.067     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011333   | 0.011333   | 0.011333   |   0.0 |  0.06
Output  | 0.0001053  | 0.0001053  | 0.0001053  |   0.0 |  0.00
Modify  | 0.060149   | 0.060149   | 0.060149   |   0.0 |  0.33
Other   |            | 0.004867   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17155.457     -17155.457     -17234.935     -17234.935      307.58603      307.58603      31817.847      31817.847     -2048.3832     -2048.3832    
      3000  -17157.83      -17157.83      -17244.499     -17244.499      335.41599      335.41599      31791.851      31791.851     -670.68069     -670.68069    
Loop time of 17.9551 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.812 ns/day, 4.988 hours/ns, 55.694 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    | 17.88      | 17.88      | 17.88      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011033   | 0.011033   | 0.011033   |   0.0 |  0.06
Output  | 0.00013614 | 0.00013614 | 0.00013614 |   0.0 |  0.00
Modify  | 0.059296   | 0.059296   | 0.059296   |   0.0 |  0.33
Other   |            | 0.004801   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17157.83      -17157.83      -17244.499     -17244.499      335.41599      335.41599      31791.851      31791.851     -670.68069     -670.68069    
      4000  -17156.013     -17156.013     -17231.542     -17231.542      292.30238      292.30238      31753.831      31753.831      4492.0133      4492.0133    
Loop time of 18.26 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.732 ns/day, 5.072 hours/ns, 54.765 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    | 18.183     | 18.183     | 18.183     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011304   | 0.011304   | 0.011304   |   0.0 |  0.06
Output  | 6.2477e-05 | 6.2477e-05 | 6.2477e-05 |   0.0 |  0.00
Modify  | 0.060774   | 0.060774   | 0.060774   |   0.0 |  0.33
Other   |            | 0.004889   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17156.013     -17156.013     -17231.542     -17231.542      292.30238      292.30238      31753.831      31753.831      4492.0133      4492.0133    
      5000  -17156.874     -17156.874     -17239.876     -17239.876      321.22832      321.22832      31819.595      31819.595     -2649.2156     -2649.2156    
Loop time of 18.0825 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.778 ns/day, 5.023 hours/ns, 55.302 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    | 18.006     | 18.006     | 18.006     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011156   | 0.011156   | 0.011156   |   0.0 |  0.06
Output  | 0.00012602 | 0.00012602 | 0.00012602 |   0.0 |  0.00
Modify  | 0.060364   | 0.060364   | 0.060364   |   0.0 |  0.33
Other   |            | 0.004985   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 311.51352104279, Press = 181.060923956865
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17156.874     -17156.874     -17239.876     -17239.876      321.22832      321.22832      31819.595      31819.595     -2649.2156     -2649.2156    
      6000  -17155.88      -17155.88      -17239.511     -17239.511      323.65697      323.65697      31819.269      31819.269     -2863.5316     -2863.5316    
Loop time of 17.9388 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.816 ns/day, 4.983 hours/ns, 55.745 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    | 17.861     | 17.861     | 17.861     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010989   | 0.010989   | 0.010989   |   0.0 |  0.06
Output  | 2.2251e-05 | 2.2251e-05 | 2.2251e-05 |   0.0 |  0.00
Modify  | 0.061632   | 0.061632   | 0.061632   |   0.0 |  0.34
Other   |            | 0.00487    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.732676160959, Press = -31.982948966692
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17155.88      -17155.88      -17239.511     -17239.511      323.65697      323.65697      31819.269      31819.269     -2863.5316     -2863.5316    
      7000  -17158.035     -17158.035     -17233.639     -17233.639      292.59506      292.59506      31765.032      31765.032      3070.5044      3070.5044    
Loop time of 17.8974 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.828 ns/day, 4.972 hours/ns, 55.874 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    | 17.82      | 17.82      | 17.82      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011039   | 0.011039   | 0.011039   |   0.0 |  0.06
Output  | 2.1791e-05 | 2.1791e-05 | 2.1791e-05 |   0.0 |  0.00
Modify  | 0.061629   | 0.061629   | 0.061629   |   0.0 |  0.34
Other   |            | 0.00486    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.489812592172, Press = 0.602544820429961
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17158.035     -17158.035     -17233.639     -17233.639      292.59506      292.59506      31765.032      31765.032      3070.5044      3070.5044    
      8000  -17156.059     -17156.059     -17243.905     -17243.905      339.9739       339.9739       31816          31816         -2692.7304     -2692.7304    
Loop time of 18.0984 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.774 ns/day, 5.027 hours/ns, 55.253 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    | 18.015     | 18.015     | 18.015     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012309   | 0.012309   | 0.012309   |   0.0 |  0.07
Output  | 5.4883e-05 | 5.4883e-05 | 5.4883e-05 |   0.0 |  0.00
Modify  | 0.064064   | 0.064064   | 0.064064   |   0.0 |  0.35
Other   |            | 0.007139   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.007466057818, Press = -13.9738294546498
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17156.059     -17156.059     -17243.905     -17243.905      339.9739       339.9739       31816          31816         -2692.7304     -2692.7304    
      9000  -17156.539     -17156.539     -17237.789     -17237.789      314.44665      314.44665      31828.927      31828.927     -3495.4766     -3495.4766    
Loop time of 17.9165 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.822 ns/day, 4.977 hours/ns, 55.814 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    | 17.839     | 17.839     | 17.839     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011063   | 0.011063   | 0.011063   |   0.0 |  0.06
Output  | 2.1911e-05 | 2.1911e-05 | 2.1911e-05 |   0.0 |  0.00
Modify  | 0.061689   | 0.061689   | 0.061689   |   0.0 |  0.34
Other   |            | 0.004862   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.019365417029, Press = -7.15809568034774
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17156.539     -17156.539     -17237.789     -17237.789      314.44665      314.44665      31828.927      31828.927     -3495.4766     -3495.4766    
     10000  -17156.953     -17156.953     -17237.466     -17237.466      311.59544      311.59544      31758.993      31758.993      3403.6875      3403.6875    
Loop time of 17.9261 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 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    | 17.848     | 17.848     | 17.848     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011033   | 0.011033   | 0.011033   |   0.0 |  0.06
Output  | 2.165e-05  | 2.165e-05  | 2.165e-05  |   0.0 |  0.00
Modify  | 0.061669   | 0.061669   | 0.061669   |   0.0 |  0.34
Other   |            | 0.004896   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.744426123387, Press = -1.14137803819207
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17156.953     -17156.953     -17237.466     -17237.466      311.59544      311.59544      31758.993      31758.993      3403.6875      3403.6875    
     11000  -17155.73      -17155.73      -17235.802     -17235.802      309.88693      309.88693      31811.698      31811.698     -1486.6717     -1486.6717    
Loop time of 17.8834 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.918 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    | 17.806     | 17.806     | 17.806     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011003   | 0.011003   | 0.011003   |   0.0 |  0.06
Output  | 3.2641e-05 | 3.2641e-05 | 3.2641e-05 |   0.0 |  0.00
Modify  | 0.061692   | 0.061692   | 0.061692   |   0.0 |  0.34
Other   |            | 0.004904   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.698183757506, Press = 6.69547055300612
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17155.73      -17155.73      -17235.802     -17235.802      309.88693      309.88693      31811.698      31811.698     -1486.6717     -1486.6717    
     12000  -17155.091     -17155.091     -17234.821     -17234.821      308.5623       308.5623       31838.433      31838.433     -4197.4697     -4197.4697    
Loop time of 17.9473 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.814 ns/day, 4.985 hours/ns, 55.719 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    | 17.87      | 17.87      | 17.87      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011026   | 0.011026   | 0.011026   |   0.0 |  0.06
Output  | 2.1691e-05 | 2.1691e-05 | 2.1691e-05 |   0.0 |  0.00
Modify  | 0.061645   | 0.061645   | 0.061645   |   0.0 |  0.34
Other   |            | 0.004941   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.63272968703, Press = -10.0370660636158
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17155.091     -17155.091     -17234.821     -17234.821      308.5623       308.5623       31838.433      31838.433     -4197.4697     -4197.4697    
     13000  -17156.822     -17156.822     -17237.902     -17237.902      313.78853      313.78853      31752.382      31752.382      4033.5619      4033.5619    
Loop time of 17.9589 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.811 ns/day, 4.989 hours/ns, 55.683 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    | 17.881     | 17.881     | 17.881     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010999   | 0.010999   | 0.010999   |   0.0 |  0.06
Output  | 2.1951e-05 | 2.1951e-05 | 2.1951e-05 |   0.0 |  0.00
Modify  | 0.061628   | 0.061628   | 0.061628   |   0.0 |  0.34
Other   |            | 0.004945   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.653893688334, Press = -0.155627991509931
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17156.822     -17156.822     -17237.902     -17237.902      313.78853      313.78853      31752.382      31752.382      4033.5619      4033.5619    
     14000  -17154.787     -17154.787     -17237.718     -17237.718      320.94961      320.94961      31797.319      31797.319     -355.18984     -355.18984    
Loop time of 17.9081 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.825 ns/day, 4.974 hours/ns, 55.841 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    | 17.83      | 17.83      | 17.83      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01101    | 0.01101    | 0.01101    |   0.0 |  0.06
Output  | 2.1961e-05 | 2.1961e-05 | 2.1961e-05 |   0.0 |  0.00
Modify  | 0.061713   | 0.061713   | 0.061713   |   0.0 |  0.34
Other   |            | 0.004934   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.82291407629, Press = 5.24704305544104
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17154.787     -17154.787     -17237.718     -17237.718      320.94961      320.94961      31797.319      31797.319     -355.18984     -355.18984    
     15000  -17154.513     -17154.513     -17235.446     -17235.446      313.21926      313.21926      31807.218      31807.218     -1104.411      -1104.411     
Loop time of 17.8852 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.912 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    | 17.807     | 17.807     | 17.807     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011092   | 0.011092   | 0.011092   |   0.0 |  0.06
Output  | 2.8714e-05 | 2.8714e-05 | 2.8714e-05 |   0.0 |  0.00
Modify  | 0.061667   | 0.061667   | 0.061667   |   0.0 |  0.34
Other   |            | 0.004943   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.7679413172, Press = 2.58317976901423
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17154.513     -17154.513     -17235.446     -17235.446      313.21926      313.21926      31807.218      31807.218     -1104.411      -1104.411     
     16000  -17154.525     -17154.525     -17241.572     -17241.572      336.87994      336.87994      31758.856      31758.856      3191.8142      3191.8142    
Loop time of 17.8879 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.830 ns/day, 4.969 hours/ns, 55.904 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    | 17.81      | 17.81      | 17.81      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011004   | 0.011004   | 0.011004   |   0.0 |  0.06
Output  | 2.172e-05  | 2.172e-05  | 2.172e-05  |   0.0 |  0.00
Modify  | 0.061625   | 0.061625   | 0.061625   |   0.0 |  0.34
Other   |            | 0.004925   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.765840143029, Press = -3.53011903556832
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17154.525     -17154.525     -17241.572     -17241.572      336.87994      336.87994      31758.856      31758.856      3191.8142      3191.8142    
     17000  -17153.738     -17153.738     -17235.505     -17235.505      316.44641      316.44641      31786.659      31786.659      961.92124      961.92124    
Loop time of 17.9313 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.818 ns/day, 4.981 hours/ns, 55.768 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    | 17.854     | 17.854     | 17.854     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010994   | 0.010994   | 0.010994   |   0.0 |  0.06
Output  | 2.167e-05  | 2.167e-05  | 2.167e-05  |   0.0 |  0.00
Modify  | 0.061545   | 0.061545   | 0.061545   |   0.0 |  0.34
Other   |            | 0.004915   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.821426607738, Press = 0.787051561783947
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17153.738     -17153.738     -17235.505     -17235.505      316.44641      316.44641      31786.659      31786.659      961.92124      961.92124    
     18000  -17158.425     -17158.425     -17237.873     -17237.873      307.46833      307.46833      31790.814      31790.814      135.49068      135.49068    
Loop time of 17.8966 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.876 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    | 17.819     | 17.819     | 17.819     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011192   | 0.011192   | 0.011192   |   0.0 |  0.06
Output  | 2.9204e-05 | 2.9204e-05 | 2.9204e-05 |   0.0 |  0.00
Modify  | 0.06155    | 0.06155    | 0.06155    |   0.0 |  0.34
Other   |            | 0.0049     |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.961892093263, Press = 2.60276844587877
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17158.425     -17158.425     -17237.873     -17237.873      307.46833      307.46833      31790.814      31790.814      135.49068      135.49068    
     19000  -17156.098     -17156.098     -17235.523     -17235.523      307.38439      307.38439      31793.481      31793.481      169.96457      169.96457    
Loop time of 17.8838 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.916 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    | 17.806     | 17.806     | 17.806     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011009   | 0.011009   | 0.011009   |   0.0 |  0.06
Output  | 2.1811e-05 | 2.1811e-05 | 2.1811e-05 |   0.0 |  0.00
Modify  | 0.061562   | 0.061562   | 0.061562   |   0.0 |  0.34
Other   |            | 0.004864   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.039272732463, Press = -3.70400099161623
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17156.098     -17156.098     -17235.523     -17235.523      307.38439      307.38439      31793.481      31793.481      169.96457      169.96457    
     20000  -17159.214     -17159.214     -17236.144     -17236.144      297.72744      297.72744      31823.966      31823.966     -2990.3076     -2990.3076    
Loop time of 17.8955 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.880 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    | 17.818     | 17.818     | 17.818     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011117   | 0.011117   | 0.011117   |   0.0 |  0.06
Output  | 2.151e-05  | 2.151e-05  | 2.151e-05  |   0.0 |  0.00
Modify  | 0.061552   | 0.061552   | 0.061552   |   0.0 |  0.34
Other   |            | 0.004878   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.914639795345, Press = 1.91208378095193
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17159.214     -17159.214     -17236.144     -17236.144      297.72744      297.72744      31823.966      31823.966     -2990.3076     -2990.3076    
     21000  -17155.532     -17155.532     -17233.678     -17233.678      302.4297       302.4297       31806.569      31806.569     -991.45744     -991.45744    
Loop time of 17.9475 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.814 ns/day, 4.985 hours/ns, 55.718 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    | 17.87      | 17.87      | 17.87      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010999   | 0.010999   | 0.010999   |   0.0 |  0.06
Output  | 2.7462e-05 | 2.7462e-05 | 2.7462e-05 |   0.0 |  0.00
Modify  | 0.061626   | 0.061626   | 0.061626   |   0.0 |  0.34
Other   |            | 0.00486    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.984289726283, Press = -4.25973405879259
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17155.532     -17155.532     -17233.678     -17233.678      302.4297       302.4297       31806.569      31806.569     -991.45744     -991.45744    
     22000  -17154.54      -17154.54      -17234.777     -17234.777      310.52606      310.52606      31779.315      31779.315      1742.4307      1742.4307    
Loop time of 17.9565 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.812 ns/day, 4.988 hours/ns, 55.690 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    | 17.879     | 17.879     | 17.879     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010992   | 0.010992   | 0.010992   |   0.0 |  0.06
Output  | 2.2021e-05 | 2.2021e-05 | 2.2021e-05 |   0.0 |  0.00
Modify  | 0.061562   | 0.061562   | 0.061562   |   0.0 |  0.34
Other   |            | 0.004848   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.183383026621, Press = 2.14109328191766
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17154.54      -17154.54      -17234.777     -17234.777      310.52606      310.52606      31779.315      31779.315      1742.4307      1742.4307    
     23000  -17155.916     -17155.916     -17233.85      -17233.85       301.60939      301.60939      31826.603      31826.603     -2861.0162     -2861.0162    
Loop time of 17.9039 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 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    | 17.826     | 17.826     | 17.826     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010999   | 0.010999   | 0.010999   |   0.0 |  0.06
Output  | 2.3875e-05 | 2.3875e-05 | 2.3875e-05 |   0.0 |  0.00
Modify  | 0.061555   | 0.061555   | 0.061555   |   0.0 |  0.34
Other   |            | 0.004853   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.172888785164, Press = 2.75144031857848
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17155.916     -17155.916     -17233.85      -17233.85       301.60939      301.60939      31826.603      31826.603     -2861.0162     -2861.0162    
     24000  -17155.757     -17155.757     -17240.158     -17240.158      326.63991      326.63991      31807.384      31807.384     -1565.8983     -1565.8983    
Loop time of 17.8956 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.880 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    | 17.818     | 17.818     | 17.818     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011002   | 0.011002   | 0.011002   |   0.0 |  0.06
Output  | 2.146e-05  | 2.146e-05  | 2.146e-05  |   0.0 |  0.00
Modify  | 0.06152    | 0.06152    | 0.06152    |   0.0 |  0.34
Other   |            | 0.004867   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.313946429927, Press = -1.51035438364591
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17155.757     -17155.757     -17240.158     -17240.158      326.63991      326.63991      31807.384      31807.384     -1565.8983     -1565.8983    
     25000  -17160.298     -17160.298     -17238.717     -17238.717      303.48985      303.48985      31768.984      31768.984      2142.2236      2142.2236    
Loop time of 17.9229 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.821 ns/day, 4.979 hours/ns, 55.795 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    | 17.845     | 17.845     | 17.845     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010975   | 0.010975   | 0.010975   |   0.0 |  0.06
Output  | 2.8403e-05 | 2.8403e-05 | 2.8403e-05 |   0.0 |  0.00
Modify  | 0.061617   | 0.061617   | 0.061617   |   0.0 |  0.34
Other   |            | 0.004898   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.230035931298, Press = -0.455140767956812
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17160.298     -17160.298     -17238.717     -17238.717      303.48985      303.48985      31768.984      31768.984      2142.2236      2142.2236    
     26000  -17156.559     -17156.559     -17238.004     -17238.004      315.20132      315.20132      31812.818      31812.818     -2018.8343     -2018.8343    
Loop time of 17.988 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.803 ns/day, 4.997 hours/ns, 55.593 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    | 17.91      | 17.91      | 17.91      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010995   | 0.010995   | 0.010995   |   0.0 |  0.06
Output  | 2.1761e-05 | 2.1761e-05 | 2.1761e-05 |   0.0 |  0.00
Modify  | 0.061631   | 0.061631   | 0.061631   |   0.0 |  0.34
Other   |            | 0.004867   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.137332608856, Press = 3.25702989102214
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17156.559     -17156.559     -17238.004     -17238.004      315.20132      315.20132      31812.818      31812.818     -2018.8343     -2018.8343    
     27000  -17152.327     -17152.327     -17236.368     -17236.368      325.24596      325.24596      31785.634      31785.634      1007.8605      1007.8605    
Loop time of 17.9131 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.823 ns/day, 4.976 hours/ns, 55.825 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    | 17.835     | 17.835     | 17.835     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011221   | 0.011221   | 0.011221   |   0.0 |  0.06
Output  | 2.173e-05  | 2.173e-05  | 2.173e-05  |   0.0 |  0.00
Modify  | 0.06153    | 0.06153    | 0.06153    |   0.0 |  0.34
Other   |            | 0.004865   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.213173480089, Press = -0.282773305375098
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17152.327     -17152.327     -17236.368     -17236.368      325.24596      325.24596      31785.634      31785.634      1007.8605      1007.8605    
     28000  -17157.407     -17157.407     -17236.503     -17236.503      306.11026      306.11026      31795.322      31795.322     -129.18258     -129.18258    
Loop time of 17.9399 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.816 ns/day, 4.983 hours/ns, 55.742 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    | 17.862     | 17.862     | 17.862     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011011   | 0.011011   | 0.011011   |   0.0 |  0.06
Output  | 2.8444e-05 | 2.8444e-05 | 2.8444e-05 |   0.0 |  0.00
Modify  | 0.061588   | 0.061588   | 0.061588   |   0.0 |  0.34
Other   |            | 0.004863   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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
31793.4656708415

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0