# 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 3.323440745472908*${_u_distance}
variable latticeconst_converted equal 3.323440745472908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344074547291
Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407)
  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 (33.234407 33.234407 33.234407)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2617731808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2617731808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2617731808 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_105449194206_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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -16066.005     -16066.005     -16146.92      -16146.92       313.15         313.15         36708.262      36708.262      2354.4198      2354.4198    
      1000  -15981.273     -15981.273     -16062.964     -16062.964      316.15331      316.15331      36860.71       36860.71       37.776688      37.776688    
Loop time of 46.3365 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.865 ns/day, 12.871 hours/ns, 21.581 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    | 46.255     | 46.255     | 46.255     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015093   | 0.015093   | 0.015093   |   0.0 |  0.03
Output  | 0.00014245 | 0.00014245 | 0.00014245 |   0.0 |  0.00
Modify  | 0.060356   | 0.060356   | 0.060356   |   0.0 |  0.13
Other   |            | 0.005667   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -15981.273     -15981.273     -16062.964     -16062.964      316.15331      316.15331      36860.71       36860.71       37.776688      37.776688    
      2000  -15982.363     -15982.363     -16063.8       -16063.8        315.17095      315.17095      36864.864      36864.864     -354.58073     -354.58073    
Loop time of 46.4455 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.902 hours/ns, 21.531 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    | 46.366     | 46.366     | 46.366     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015069   | 0.015069   | 0.015069   |   0.0 |  0.03
Output  | 3.717e-05  | 3.717e-05  | 3.717e-05  |   0.0 |  0.00
Modify  | 0.059355   | 0.059355   | 0.059355   |   0.0 |  0.13
Other   |            | 0.005459   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211994 ave      211994 max      211994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211994
Ave neighs/atom = 105.997
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -15982.363     -15982.363     -16063.8       -16063.8        315.17095      315.17095      36864.864      36864.864     -354.58073     -354.58073    
      3000  -15983.323     -15983.323     -16067.208     -16067.208      324.64377      324.64377      36819.196      36819.196      1622.0508      1622.0508    
Loop time of 46.4875 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.913 hours/ns, 21.511 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    | 46.408     | 46.408     | 46.408     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01499    | 0.01499    | 0.01499    |   0.0 |  0.03
Output  | 2.673e-05  | 2.673e-05  | 2.673e-05  |   0.0 |  0.00
Modify  | 0.05936    | 0.05936    | 0.05936    |   0.0 |  0.13
Other   |            | 0.005382   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211962 ave      211962 max      211962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211962
Ave neighs/atom = 105.981
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -15983.323     -15983.323     -16067.208     -16067.208      324.64377      324.64377      36819.196      36819.196      1622.0508      1622.0508    
      4000  -15986.303     -15986.303     -16068.643     -16068.643      318.66471      318.66471      36799.956      36799.956      2253.3661      2253.3661    
Loop time of 46.4754 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 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    | 46.396     | 46.396     | 46.396     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014871   | 0.014871   | 0.014871   |   0.0 |  0.03
Output  | 4.3472e-05 | 4.3472e-05 | 4.3472e-05 |   0.0 |  0.00
Modify  | 0.059369   | 0.059369   | 0.059369   |   0.0 |  0.13
Other   |            | 0.005403   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212400 ave      212400 max      212400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212400
Ave neighs/atom = 106.2
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -15986.303     -15986.303     -16068.643     -16068.643      318.66471      318.66471      36799.956      36799.956      2253.3661      2253.3661    
      5000  -15981.876     -15981.876     -16067.899     -16067.899      332.91707      332.91707      36820.391      36820.391      1681.6956      1681.6956    
Loop time of 46.4749 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 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    | 46.395     | 46.395     | 46.395     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01491    | 0.01491    | 0.01491    |   0.0 |  0.03
Output  | 3.0527e-05 | 3.0527e-05 | 3.0527e-05 |   0.0 |  0.00
Modify  | 0.059587   | 0.059587   | 0.059587   |   0.0 |  0.13
Other   |            | 0.005429   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212410 ave      212410 max      212410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212410
Ave neighs/atom = 106.205
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 = 307.165648124887, Press = -845.795356476634
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -15981.876     -15981.876     -16067.899     -16067.899      332.91707      332.91707      36820.391      36820.391      1681.6956      1681.6956    
      6000  -15983.938     -15983.938     -16071.506     -16071.506      338.89502      338.89502      36855.461      36855.461     -663.55807     -663.55807    
Loop time of 46.4534 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.904 hours/ns, 21.527 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    | 46.372     | 46.372     | 46.372     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014838   | 0.014838   | 0.014838   |   0.0 |  0.03
Output  | 3.1099e-05 | 3.1099e-05 | 3.1099e-05 |   0.0 |  0.00
Modify  | 0.061607   | 0.061607   | 0.061607   |   0.0 |  0.13
Other   |            | 0.005429   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212552 ave      212552 max      212552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212552
Ave neighs/atom = 106.276
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 = 313.44501544538, Press = -69.9618662398861
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -15983.938     -15983.938     -16071.506     -16071.506      338.89502      338.89502      36855.461      36855.461     -663.55807     -663.55807    
      7000  -15987.61      -15987.61      -16062.364     -16062.364      289.30573      289.30573      36862.049      36862.049     -320.70548     -320.70548    
Loop time of 46.5332 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 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    | 46.451     | 46.451     | 46.451     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014889   | 0.014889   | 0.014889   |   0.0 |  0.03
Output  | 2.2512e-05 | 2.2512e-05 | 2.2512e-05 |   0.0 |  0.00
Modify  | 0.061612   | 0.061612   | 0.061612   |   0.0 |  0.13
Other   |            | 0.005435   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212300 ave      212300 max      212300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212300
Ave neighs/atom = 106.15
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 = 312.862732748602, Press = 2.21329826274468
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -15987.61      -15987.61      -16062.364     -16062.364      289.30573      289.30573      36862.049      36862.049     -320.70548     -320.70548    
      8000  -15982.703     -15982.703     -16068.16      -16068.16       330.72738      330.72738      36871.155      36871.155     -1067.8107     -1067.8107    
Loop time of 46.4377 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.899 hours/ns, 21.534 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    | 46.356     | 46.356     | 46.356     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014882   | 0.014882   | 0.014882   |   0.0 |  0.03
Output  | 3.735e-05  | 3.735e-05  | 3.735e-05  |   0.0 |  0.00
Modify  | 0.061539   | 0.061539   | 0.061539   |   0.0 |  0.13
Other   |            | 0.005442   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211500 ave      211500 max      211500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211500
Ave neighs/atom = 105.75
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 = 312.659573807431, Press = -14.4735496398916
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -15982.703     -15982.703     -16068.16      -16068.16       330.72738      330.72738      36871.155      36871.155     -1067.8107     -1067.8107    
      9000  -15984.502     -15984.502     -16065.41      -16065.41       313.12563      313.12563      36822.426      36822.426      1497.5398      1497.5398    
Loop time of 46.429 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.897 hours/ns, 21.538 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    | 46.347     | 46.347     | 46.347     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015032   | 0.015032   | 0.015032   |   0.0 |  0.03
Output  | 2.2933e-05 | 2.2933e-05 | 2.2933e-05 |   0.0 |  0.00
Modify  | 0.061518   | 0.061518   | 0.061518   |   0.0 |  0.13
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212022 ave      212022 max      212022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212022
Ave neighs/atom = 106.011
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 = 312.756384066986, Press = -14.3195719645354
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -15984.502     -15984.502     -16065.41      -16065.41       313.12563      313.12563      36822.426      36822.426      1497.5398      1497.5398    
     10000  -15983.4       -15983.4       -16065.083     -16065.083      316.1201       316.1201       36888.212      36888.212     -1876.3404     -1876.3404    
Loop time of 46.464 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.907 hours/ns, 21.522 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    | 46.382     | 46.382     | 46.382     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014931   | 0.014931   | 0.014931   |   0.0 |  0.03
Output  | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 |   0.0 |  0.00
Modify  | 0.061524   | 0.061524   | 0.061524   |   0.0 |  0.13
Other   |            | 0.005435   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212456 ave      212456 max      212456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212456
Ave neighs/atom = 106.228
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 = 312.305985266258, Press = -5.53264130892726
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -15983.4       -15983.4       -16065.083     -16065.083      316.1201       316.1201       36888.212      36888.212     -1876.3404     -1876.3404    
     11000  -15984.004     -15984.004     -16063.858     -16063.858      309.04426      309.04426      36841.049      36841.049      688.84256      688.84256    
Loop time of 46.4584 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.905 hours/ns, 21.525 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    | 46.377     | 46.377     | 46.377     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014918   | 0.014918   | 0.014918   |   0.0 |  0.03
Output  | 2.9596e-05 | 2.9596e-05 | 2.9596e-05 |   0.0 |  0.00
Modify  | 0.061479   | 0.061479   | 0.061479   |   0.0 |  0.13
Other   |            | 0.005437   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211658 ave      211658 max      211658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211658
Ave neighs/atom = 105.829
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 = 312.643666736932, Press = 4.3400454515702
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -15984.004     -15984.004     -16063.858     -16063.858      309.04426      309.04426      36841.049      36841.049      688.84256      688.84256    
     12000  -15980.053     -15980.053     -16062.662     -16062.662      319.70347      319.70347      36840.956      36840.956      1001.5784      1001.5784    
Loop time of 46.436 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 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    | 46.354     | 46.354     | 46.354     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01484    | 0.01484    | 0.01484    |   0.0 |  0.03
Output  | 2.3043e-05 | 2.3043e-05 | 2.3043e-05 |   0.0 |  0.00
Modify  | 0.061459   | 0.061459   | 0.061459   |   0.0 |  0.13
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212328 ave      212328 max      212328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212328
Ave neighs/atom = 106.164
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 = 312.572185422258, Press = -3.54749133324013
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -15980.053     -15980.053     -16062.662     -16062.662      319.70347      319.70347      36840.956      36840.956      1001.5784      1001.5784    
     13000  -15981.611     -15981.611     -16065.835     -16065.835      325.95474      325.95474      36861.904      36861.904     -450.9441      -450.9441     
Loop time of 46.428 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.897 hours/ns, 21.539 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    | 46.346     | 46.346     | 46.346     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014885   | 0.014885   | 0.014885   |   0.0 |  0.03
Output  | 3.5486e-05 | 3.5486e-05 | 3.5486e-05 |   0.0 |  0.00
Modify  | 0.06152    | 0.06152    | 0.06152    |   0.0 |  0.13
Other   |            | 0.005425   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211956 ave      211956 max      211956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211956
Ave neighs/atom = 105.978
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 = 313.19388814301, Press = 0.691127542962787
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -15981.611     -15981.611     -16065.835     -16065.835      325.95474      325.95474      36861.904      36861.904     -450.9441      -450.9441     
     14000  -15983.389     -15983.389     -16063.438     -16063.438      309.79589      309.79589      36822.221      36822.221      1961.6976      1961.6976    
Loop time of 46.4635 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.907 hours/ns, 21.522 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    | 46.382     | 46.382     | 46.382     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0149     | 0.0149     | 0.0149     |   0.0 |  0.03
Output  | 3.4655e-05 | 3.4655e-05 | 3.4655e-05 |   0.0 |  0.00
Modify  | 0.061508   | 0.061508   | 0.061508   |   0.0 |  0.13
Other   |            | 0.005437   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211840 ave      211840 max      211840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211840
Ave neighs/atom = 105.92
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 = 313.345986795971, Press = 4.71480775330047
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -15983.389     -15983.389     -16063.438     -16063.438      309.79589      309.79589      36822.221      36822.221      1961.6976      1961.6976    
     15000  -15987.896     -15987.896     -16070.506     -16070.506      319.70809      319.70809      36830.281      36830.281      854.1206       854.1206     
Loop time of 46.4196 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 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    | 46.338     | 46.338     | 46.338     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014956   | 0.014956   | 0.014956   |   0.0 |  0.03
Output  | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 |   0.0 |  0.00
Modify  | 0.061658   | 0.061658   | 0.061658   |   0.0 |  0.13
Other   |            | 0.005444   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212532 ave      212532 max      212532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212532
Ave neighs/atom = 106.266
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 = 313.097783122648, Press = -4.27432155759751
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -15987.896     -15987.896     -16070.506     -16070.506      319.70809      319.70809      36830.281      36830.281      854.1206       854.1206     
     16000  -15980.114     -15980.114     -16063.866     -16063.866      324.12815      324.12815      36860.052      36860.052     -82.79881      -82.79881     
Loop time of 46.4739 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.909 hours/ns, 21.517 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    | 46.392     | 46.392     | 46.392     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014919   | 0.014919   | 0.014919   |   0.0 |  0.03
Output  | 2.2563e-05 | 2.2563e-05 | 2.2563e-05 |   0.0 |  0.00
Modify  | 0.061565   | 0.061565   | 0.061565   |   0.0 |  0.13
Other   |            | 0.005426   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212514 ave      212514 max      212514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212514
Ave neighs/atom = 106.257
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 = 313.076579030417, Press = -1.00202210465657
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -15980.114     -15980.114     -16063.866     -16063.866      324.12815      324.12815      36860.052      36860.052     -82.79881      -82.79881     
     17000  -15981.692     -15981.692     -16061.322     -16061.322      308.17788      308.17788      36871.137      36871.137     -651.37133     -651.37133    
Loop time of 46.4731 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.909 hours/ns, 21.518 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    | 46.391     | 46.391     | 46.391     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015018   | 0.015018   | 0.015018   |   0.0 |  0.03
Output  | 3.5466e-05 | 3.5466e-05 | 3.5466e-05 |   0.0 |  0.00
Modify  | 0.061608   | 0.061608   | 0.061608   |   0.0 |  0.13
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211746 ave      211746 max      211746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211746
Ave neighs/atom = 105.873
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 = 313.248149094661, Press = 0.648295182585355
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -15981.692     -15981.692     -16061.322     -16061.322      308.17788      308.17788      36871.137      36871.137     -651.37133     -651.37133    
     18000  -15983.731     -15983.731     -16067.284     -16067.284      323.36019      323.36019      36841.732      36841.732      515.4728       515.4728     
Loop time of 46.5474 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.930 hours/ns, 21.483 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    | 46.465     | 46.465     | 46.465     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014945   | 0.014945   | 0.014945   |   0.0 |  0.03
Output  | 3.7701e-05 | 3.7701e-05 | 3.7701e-05 |   0.0 |  0.00
Modify  | 0.061507   | 0.061507   | 0.061507   |   0.0 |  0.13
Other   |            | 0.00543    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211422 ave      211422 max      211422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211422
Ave neighs/atom = 105.711
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 = 313.422691583059, Press = 1.02724362256855
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -15983.731     -15983.731     -16067.284     -16067.284      323.36019      323.36019      36841.732      36841.732      515.4728       515.4728     
     19000  -15983.276     -15983.276     -16067.199     -16067.199      324.79322      324.79322      36842.849      36842.849      546.83433      546.83433    
Loop time of 46.5626 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.934 hours/ns, 21.476 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    | 46.48      | 46.48      | 46.48      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014965   | 0.014965   | 0.014965   |   0.0 |  0.03
Output  | 3.3392e-05 | 3.3392e-05 | 3.3392e-05 |   0.0 |  0.00
Modify  | 0.061707   | 0.061707   | 0.061707   |   0.0 |  0.13
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212142 ave      212142 max      212142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212142
Ave neighs/atom = 106.071
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 = 313.430471058233, Press = -0.729062422095585
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -15983.276     -15983.276     -16067.199     -16067.199      324.79322      324.79322      36842.849      36842.849      546.83433      546.83433    
     20000  -15983.622     -15983.622     -16063.115     -16063.115      307.64494      307.64494      36812.115      36812.115      2378.1897      2378.1897    
Loop time of 46.676 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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    | 46.594     | 46.594     | 46.594     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015009   | 0.015009   | 0.015009   |   0.0 |  0.03
Output  | 2.9155e-05 | 2.9155e-05 | 2.9155e-05 |   0.0 |  0.00
Modify  | 0.061812   | 0.061812   | 0.061812   |   0.0 |  0.13
Other   |            | 0.005442   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212216 ave      212216 max      212216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212216
Ave neighs/atom = 106.108
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 = 313.392852765541, Press = -4.73873520661621
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -15983.622     -15983.622     -16063.115     -16063.115      307.64494      307.64494      36812.115      36812.115      2378.1897      2378.1897    
     21000  -15986.473     -15986.473     -16067.789     -16067.789      314.69823      314.69823      36845.104      36845.104      213.55698      213.55698    
Loop time of 46.5203 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.922 hours/ns, 21.496 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    | 46.438     | 46.438     | 46.438     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01486    | 0.01486    | 0.01486    |   0.0 |  0.03
Output  | 2.2472e-05 | 2.2472e-05 | 2.2472e-05 |   0.0 |  0.00
Modify  | 0.061581   | 0.061581   | 0.061581   |   0.0 |  0.13
Other   |            | 0.005418   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212580 ave      212580 max      212580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212580
Ave neighs/atom = 106.29
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 = 313.426959247574, Press = -5.39594182143779
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -15986.473     -15986.473     -16067.789     -16067.789      314.69823      314.69823      36845.104      36845.104      213.55698      213.55698    
     22000  -15982.907     -15982.907     -16065.349     -16065.349      319.0594       319.0594       36870.897      36870.897     -954.66118     -954.66118    
Loop time of 46.512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 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    | 46.43      | 46.43      | 46.43      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014897   | 0.014897   | 0.014897   |   0.0 |  0.03
Output  | 3.4595e-05 | 3.4595e-05 | 3.4595e-05 |   0.0 |  0.00
Modify  | 0.061503   | 0.061503   | 0.061503   |   0.0 |  0.13
Other   |            | 0.005415   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212072 ave      212072 max      212072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212072
Ave neighs/atom = 106.036
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 = 313.389868864768, Press = -2.08721661755736
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -15982.907     -15982.907     -16065.349     -16065.349      319.0594       319.0594       36870.897      36870.897     -954.66118     -954.66118    
     23000  -15985.829     -15985.829     -16067.551     -16067.551      316.27372      316.27372      36795.413      36795.413      2912.1605      2912.1605    
Loop time of 46.4886 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.914 hours/ns, 21.511 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    | 46.407     | 46.407     | 46.407     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0149     | 0.0149     | 0.0149     |   0.0 |  0.03
Output  | 3.5015e-05 | 3.5015e-05 | 3.5015e-05 |   0.0 |  0.00
Modify  | 0.061447   | 0.061447   | 0.061447   |   0.0 |  0.13
Other   |            | 0.005407   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211770 ave      211770 max      211770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211770
Ave neighs/atom = 105.885
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 = 313.301262044975, Press = -1.33610829377847
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -15985.829     -15985.829     -16067.551     -16067.551      316.27372      316.27372      36795.413      36795.413      2912.1605      2912.1605    
     24000  -15982.631     -15982.631     -16067.03      -16067.03       326.6337       326.6337       36809.583      36809.583      2313.7         2313.7       
Loop time of 46.5357 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.927 hours/ns, 21.489 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    | 46.454     | 46.454     | 46.454     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01493    | 0.01493    | 0.01493    |   0.0 |  0.03
Output  | 4.4764e-05 | 4.4764e-05 | 4.4764e-05 |   0.0 |  0.00
Modify  | 0.061526   | 0.061526   | 0.061526   |   0.0 |  0.13
Other   |            | 0.00543    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212624 ave      212624 max      212624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212624
Ave neighs/atom = 106.312
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 = 313.219141748911, Press = -5.39538110705913
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -15982.631     -15982.631     -16067.03      -16067.03       326.6337       326.6337       36809.583      36809.583      2313.7         2313.7       
     25000  -15984.735     -15984.735     -16066.02      -16066.02       314.5803       314.5803       36839.938      36839.938      514.12954      514.12954    
Loop time of 46.5729 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.937 hours/ns, 21.472 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    | 46.491     | 46.491     | 46.491     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014889   | 0.014889   | 0.014889   |   0.0 |  0.03
Output  | 3.707e-05  | 3.707e-05  | 3.707e-05  |   0.0 |  0.00
Modify  | 0.061522   | 0.061522   | 0.061522   |   0.0 |  0.13
Other   |            | 0.005414   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212566 ave      212566 max      212566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212566
Ave neighs/atom = 106.283
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 = 313.178963142851, Press = -3.07574413269296
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -15984.735     -15984.735     -16066.02      -16066.02       314.5803       314.5803       36839.938      36839.938      514.12954      514.12954    
     26000  -15985.545     -15985.545     -16065.418     -16065.418      309.11566      309.11566      36887.252      36887.252     -1981.7806     -1981.7806    
Loop time of 46.5119 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 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    | 46.43      | 46.43      | 46.43      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014936   | 0.014936   | 0.014936   |   0.0 |  0.03
Output  | 4.7299e-05 | 4.7299e-05 | 4.7299e-05 |   0.0 |  0.00
Modify  | 0.06162    | 0.06162    | 0.06162    |   0.0 |  0.13
Other   |            | 0.005404   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212144 ave      212144 max      212144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212144
Ave neighs/atom = 106.072
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 = 313.319374823404, Press = -2.66346594772108
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -15985.545     -15985.545     -16065.418     -16065.418      309.11566      309.11566      36887.252      36887.252     -1981.7806     -1981.7806    
     27000  -15984.612     -15984.612     -16061.606     -16061.606      297.97471      297.97471      36895.729      36895.729     -1766.0557     -1766.0557    
Loop time of 46.5191 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.922 hours/ns, 21.497 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    | 46.437     | 46.437     | 46.437     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014877   | 0.014877   | 0.014877   |   0.0 |  0.03
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.061551   | 0.061551   | 0.061551   |   0.0 |  0.13
Other   |            | 0.005421   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211238 ave      211238 max      211238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211238
Ave neighs/atom = 105.619
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
36854.8289390315

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0