# 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 3.917371600866318*${_u_distance}
variable latticeconst_converted equal 3.917371600866318*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737160086632
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.2021282468    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2021282468/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2021282468/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2021282468/(1*1*${_u_distance})
variable      V0_metal equal 60115.2021282468/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2021282468*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2021282468 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_070797404269_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -22907.791     -22907.791     -23080         -23080          333.15         333.15         60115.202      60115.202      3059.728       3059.728     
      1000  -22732.544     -22732.544     -22902.764     -22902.764      329.30056      329.30056      60845.44       60845.44      -1580.3615     -1580.3615    
Loop time of 33.8925 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.549 ns/day, 9.415 hours/ns, 29.505 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.742     | 33.742     | 33.742     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021739   | 0.021739   | 0.021739   |   0.0 |  0.06
Output  | 0.0001499  | 0.0001499  | 0.0001499  |   0.0 |  0.00
Modify  | 0.11798    | 0.11798    | 0.11798    |   0.0 |  0.35
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -22732.544     -22732.544     -22902.764     -22902.764      329.30056      329.30056      60845.44       60845.44      -1580.3615     -1580.3615    
      2000  -22739.037     -22739.037     -22906.214     -22906.214      323.41507      323.41507      60724.514      60724.514      1434.2938      1434.2938    
Loop time of 37.1595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.325 ns/day, 10.322 hours/ns, 26.911 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    | 37.01      | 37.01      | 37.01      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021431   | 0.021431   | 0.021431   |   0.0 |  0.06
Output  | 5.5925e-05 | 5.5925e-05 | 5.5925e-05 |   0.0 |  0.00
Modify  | 0.11738    | 0.11738    | 0.11738    |   0.0 |  0.32
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311816 ave      311816 max      311816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311816
Ave neighs/atom = 77.954
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -22739.037     -22739.037     -22906.214     -22906.214      323.41507      323.41507      60724.514      60724.514      1434.2938      1434.2938    
      3000  -22740.069     -22740.069     -22911.01      -22911.01       330.69818      330.69818      60765.022      60765.022     -56.364232     -56.364232    
Loop time of 37.2497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.347 hours/ns, 26.846 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    | 37.1       | 37.1       | 37.1       |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021492   | 0.021492   | 0.021492   |   0.0 |  0.06
Output  | 5.5664e-05 | 5.5664e-05 | 5.5664e-05 |   0.0 |  0.00
Modify  | 0.1174     | 0.1174     | 0.1174     |   0.0 |  0.32
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311854 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.9635
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -22740.069     -22740.069     -22911.01      -22911.01       330.69818      330.69818      60765.022      60765.022     -56.364232     -56.364232    
      4000  -22735.013     -22735.013     -22910.839     -22910.839      340.14743      340.14743      60755.213      60755.213      220.00741      220.00741    
Loop time of 37.2385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.320 ns/day, 10.344 hours/ns, 26.854 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    | 37.089     | 37.089     | 37.089     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021475   | 0.021475   | 0.021475   |   0.0 |  0.06
Output  | 5.4312e-05 | 5.4312e-05 | 5.4312e-05 |   0.0 |  0.00
Modify  | 0.11729    | 0.11729    | 0.11729    |   0.0 |  0.31
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311886 ave      311886 max      311886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311886
Ave neighs/atom = 77.9715
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -22735.013     -22735.013     -22910.839     -22910.839      340.14743      340.14743      60755.213      60755.213      220.00741      220.00741    
      5000  -22742.351     -22742.351     -22917.87      -22917.87       339.55389      339.55389      60767.941      60767.941     -808.00151     -808.00151    
Loop time of 37.2479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.320 ns/day, 10.347 hours/ns, 26.847 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    | 37.098     | 37.098     | 37.098     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021518   | 0.021518   | 0.021518   |   0.0 |  0.06
Output  | 4.246e-05  | 4.246e-05  | 4.246e-05  |   0.0 |  0.00
Modify  | 0.11758    | 0.11758    | 0.11758    |   0.0 |  0.32
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311866 ave      311866 max      311866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311866
Ave neighs/atom = 77.9665
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 = 329.161666702965, Press = -235.407294234951
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -22742.351     -22742.351     -22917.87      -22917.87       339.55389      339.55389      60767.941      60767.941     -808.00151     -808.00151    
      6000  -22733.249     -22733.249     -22913.76      -22913.76       349.21042      349.21042      60784.582      60784.582     -820.00583     -820.00583    
Loop time of 37.2962 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.360 hours/ns, 26.812 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    | 37.143     | 37.143     | 37.143     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021762   | 0.021762   | 0.021762   |   0.0 |  0.06
Output  | 3.0286e-05 | 3.0286e-05 | 3.0286e-05 |   0.0 |  0.00
Modify  | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.32
Other   |            | 0.01025    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311894 ave      311894 max      311894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311894
Ave neighs/atom = 77.9735
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 = 332.755147971579, Press = 37.5410560246573
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -22733.249     -22733.249     -22913.76      -22913.76       349.21042      349.21042      60784.582      60784.582     -820.00583     -820.00583    
      7000  -22741.507     -22741.507     -22912.603     -22912.603      330.99678      330.99678      60681.628      60681.628      2112.392       2112.392     
Loop time of 37.3147 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 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    | 37.162     | 37.162     | 37.162     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021788   | 0.021788   | 0.021788   |   0.0 |  0.06
Output  | 4.4314e-05 | 4.4314e-05 | 4.4314e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311890 ave      311890 max      311890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311890
Ave neighs/atom = 77.9725
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 = 332.696007125688, Press = -17.3467458582328
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -22741.507     -22741.507     -22912.603     -22912.603      330.99678      330.99678      60681.628      60681.628      2112.392       2112.392     
      8000  -22742.069     -22742.069     -22909.54      -22909.54       323.98276      323.98276      60824.223      60824.223     -1900.3133     -1900.3133    
Loop time of 37.2563 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.349 hours/ns, 26.841 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    | 37.103     | 37.103     | 37.103     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021723   | 0.021723   | 0.021723   |   0.0 |  0.06
Output  | 4.4935e-05 | 4.4935e-05 | 4.4935e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311876 ave      311876 max      311876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311876
Ave neighs/atom = 77.969
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 = 332.879316245136, Press = -3.99873660540177
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -22742.069     -22742.069     -22909.54      -22909.54       323.98276      323.98276      60824.223      60824.223     -1900.3133     -1900.3133    
      9000  -22730.962     -22730.962     -22908.792     -22908.792      344.02386      344.02386      60751.007      60751.007      505.13288      505.13288    
Loop time of 37.3148 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 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    | 37.162     | 37.162     | 37.162     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021757   | 0.021757   | 0.021757   |   0.0 |  0.06
Output  | 3.4875e-05 | 3.4875e-05 | 3.4875e-05 |   0.0 |  0.00
Modify  | 0.1211     | 0.1211     | 0.1211     |   0.0 |  0.32
Other   |            | 0.01019    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311864 ave      311864 max      311864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311864
Ave neighs/atom = 77.966
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 = 333.371313427892, Press = 4.21038953145569
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -22730.962     -22730.962     -22908.792     -22908.792      344.02386      344.02386      60751.007      60751.007      505.13288      505.13288    
     10000  -22739.643     -22739.643     -22909.174     -22909.174      327.96848      327.96848      60748.354      60748.354      460.54051      460.54051    
Loop time of 37.3703 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.312 ns/day, 10.381 hours/ns, 26.759 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    | 37.217     | 37.217     | 37.217     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021871   | 0.021871   | 0.021871   |   0.0 |  0.06
Output  | 4.4835e-05 | 4.4835e-05 | 4.4835e-05 |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.32
Other   |            | 0.01019    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311840 ave      311840 max      311840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311840
Ave neighs/atom = 77.96
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 = 333.512096821263, Press = -4.3816896217776
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -22739.643     -22739.643     -22909.174     -22909.174      327.96848      327.96848      60748.354      60748.354      460.54051      460.54051    
     11000  -22735.609     -22735.609     -22907.586     -22907.586      332.70151      332.70151      60785.888      60785.888     -540.57833     -540.57833    
Loop time of 37.3307 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.370 hours/ns, 26.788 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    | 37.178     | 37.178     | 37.178     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021783   | 0.021783   | 0.021783   |   0.0 |  0.06
Output  | 3.1029e-05 | 3.1029e-05 | 3.1029e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311844 ave      311844 max      311844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311844
Ave neighs/atom = 77.961
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 = 333.866920877962, Press = -0.25746589997462
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -22735.609     -22735.609     -22907.586     -22907.586      332.70151      332.70151      60785.888      60785.888     -540.57833     -540.57833    
     12000  -22736.469     -22736.469     -22910.336     -22910.336      336.3565       336.3565       60732.705      60732.705      881.61773      881.61773    
Loop time of 37.2306 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 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    | 37.077     | 37.077     | 37.077     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021782   | 0.021782   | 0.021782   |   0.0 |  0.06
Output  | 4.786e-05  | 4.786e-05  | 4.786e-05  |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  0.33
Other   |            | 0.01022    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311780 ave      311780 max      311780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311780
Ave neighs/atom = 77.945
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 = 333.899391912375, Press = 1.90529743889281
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -22736.469     -22736.469     -22910.336     -22910.336      336.3565       336.3565       60732.705      60732.705      881.61773      881.61773    
     13000  -22739.969     -22739.969     -22908.096     -22908.096      325.25206      325.25206      60754.059      60754.059      390.02115      390.02115    
Loop time of 37.2934 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.359 hours/ns, 26.814 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    | 37.14      | 37.14      | 37.14      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021741   | 0.021741   | 0.021741   |   0.0 |  0.06
Output  | 4.4504e-05 | 4.4504e-05 | 4.4504e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.33
Other   |            | 0.01019    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311888 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972
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 = 333.884879383068, Press = -7.37533809928613
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -22739.969     -22739.969     -22908.096     -22908.096      325.25206      325.25206      60754.059      60754.059      390.02115      390.02115    
     14000  -22737.114     -22737.114     -22909.068     -22909.068      332.65798      332.65798      60827.811      60827.811     -1779.3184     -1779.3184    
Loop time of 37.3059 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.316 ns/day, 10.363 hours/ns, 26.805 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    | 37.153     | 37.153     | 37.153     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021866   | 0.021866   | 0.021866   |   0.0 |  0.06
Output  | 3.0668e-05 | 3.0668e-05 | 3.0668e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.32
Other   |            | 0.01022    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311874 ave      311874 max      311874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311874
Ave neighs/atom = 77.9685
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 = 333.774723503497, Press = 3.94882564775317
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -22737.114     -22737.114     -22909.068     -22909.068      332.65798      332.65798      60827.811      60827.811     -1779.3184     -1779.3184    
     15000  -22740.926     -22740.926     -22912.346     -22912.346      331.6232       331.6232       60704.725      60704.725      1534.9226      1534.9226    
Loop time of 37.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.316 ns/day, 10.362 hours/ns, 26.808 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    | 37.149     | 37.149     | 37.149     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021869   | 0.021869   | 0.021869   |   0.0 |  0.06
Output  | 4.5615e-05 | 4.5615e-05 | 4.5615e-05 |   0.0 |  0.00
Modify  | 0.12125    | 0.12125    | 0.12125    |   0.0 |  0.33
Other   |            | 0.01018    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311864 ave      311864 max      311864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311864
Ave neighs/atom = 77.966
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 = 333.632286911538, Press = 0.349556362593973
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -22740.926     -22740.926     -22912.346     -22912.346      331.6232       331.6232       60704.725      60704.725      1534.9226      1534.9226    
     16000  -22736.854     -22736.854     -22908.511     -22908.511      332.08252      332.08252      60802.213      60802.213     -939.69141     -939.69141    
Loop time of 37.3355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.371 hours/ns, 26.784 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    | 37.182     | 37.182     | 37.182     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021776   | 0.021776   | 0.021776   |   0.0 |  0.06
Output  | 4.3021e-05 | 4.3021e-05 | 4.3021e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.32
Other   |            | 0.01024    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311888 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972
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 = 333.540775233583, Press = -1.9603080943045
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -22736.854     -22736.854     -22908.511     -22908.511      332.08252      332.08252      60802.213      60802.213     -939.69141     -939.69141    
     17000  -22734.831     -22734.831     -22909.678     -22909.678      338.25455      338.25455      60769.502      60769.502     -116.03823     -116.03823    
Loop time of 37.2778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.318 ns/day, 10.355 hours/ns, 26.826 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    | 37.125     | 37.125     | 37.125     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021825   | 0.021825   | 0.021825   |   0.0 |  0.06
Output  | 3.1039e-05 | 3.1039e-05 | 3.1039e-05 |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  0.33
Other   |            | 0.01021    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311846 ave      311846 max      311846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311846
Ave neighs/atom = 77.9615
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 = 333.503941184555, Press = 3.56901078348886
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -22734.831     -22734.831     -22909.678     -22909.678      338.25455      338.25455      60769.502      60769.502     -116.03823     -116.03823    
     18000  -22740.246     -22740.246     -22913.741     -22913.741      335.63615      335.63615      60709.03       60709.03       1273.2105      1273.2105    
Loop time of 37.2945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.360 hours/ns, 26.814 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    | 37.141     | 37.141     | 37.141     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021854   | 0.021854   | 0.021854   |   0.0 |  0.06
Output  | 4.4935e-05 | 4.4935e-05 | 4.4935e-05 |   0.0 |  0.00
Modify  | 0.12127    | 0.12127    | 0.12127    |   0.0 |  0.33
Other   |            | 0.01022    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311892 ave      311892 max      311892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311892
Ave neighs/atom = 77.973
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 = 333.594913672312, Press = -1.90826830781379
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -22740.246     -22740.246     -22913.741     -22913.741      335.63615      335.63615      60709.03       60709.03       1273.2105      1273.2105    
     19000  -22734.924     -22734.924     -22906.061     -22906.061      331.07594      331.07594      60813.949      60813.949     -1130.9676     -1130.9676    
Loop time of 37.3233 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.368 hours/ns, 26.793 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    | 37.17      | 37.17      | 37.17      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021676   | 0.021676   | 0.021676   |   0.0 |  0.06
Output  | 3.0317e-05 | 3.0317e-05 | 3.0317e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.32
Other   |            | 0.01016    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311854 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.9635
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 = 333.676243493972, Press = -0.892254855501107
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -22734.924     -22734.924     -22906.061     -22906.061      331.07594      331.07594      60813.949      60813.949     -1130.9676     -1130.9676    
     20000  -22742.652     -22742.652     -22912.99      -22912.99       329.53151      329.53151      60724.267      60724.267      955.34652      955.34652    
Loop time of 37.2547 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.349 hours/ns, 26.842 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    | 37.101     | 37.101     | 37.101     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021835   | 0.021835   | 0.021835   |   0.0 |  0.06
Output  | 4.6467e-05 | 4.6467e-05 | 4.6467e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.33
Other   |            | 0.01019    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311834 ave      311834 max      311834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311834
Ave neighs/atom = 77.9585
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 = 333.575634069453, Press = 1.38428816160507
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -22742.652     -22742.652     -22912.99      -22912.99       329.53151      329.53151      60724.267      60724.267      955.34652      955.34652    
     21000  -22733.836     -22733.836     -22907.427     -22907.427      335.82389      335.82389      60759.554      60759.554      199.55546      199.55546    
Loop time of 37.3283 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.369 hours/ns, 26.789 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    | 37.175     | 37.175     | 37.175     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021826   | 0.021826   | 0.021826   |   0.0 |  0.06
Output  | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.32
Other   |            | 0.01021    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311886 ave      311886 max      311886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311886
Ave neighs/atom = 77.9715
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 = 333.596750828551, Press = -1.07023137124657
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -22733.836     -22733.836     -22907.427     -22907.427      335.82389      335.82389      60759.554      60759.554      199.55546      199.55546    
     22000  -22743.033     -22743.033     -22912.732     -22912.732      328.29309      328.29309      60762.712      60762.712     -318.57478     -318.57478    
Loop time of 37.2934 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.359 hours/ns, 26.814 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    | 37.14      | 37.14      | 37.14      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021745   | 0.021745   | 0.021745   |   0.0 |  0.06
Output  | 2.9846e-05 | 2.9846e-05 | 2.9846e-05 |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.32
Other   |            | 0.01018    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311816 ave      311816 max      311816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311816
Ave neighs/atom = 77.954
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 = 333.577558604852, Press = 0.0751802369693108
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -22743.033     -22743.033     -22912.732     -22912.732      328.29309      328.29309      60762.712      60762.712     -318.57478     -318.57478    
     23000  -22743.189     -22743.189     -22910.759     -22910.759      324.17621      324.17621      60729.098      60729.098      833.98047      833.98047    
Loop time of 37.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.369 hours/ns, 26.790 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    | 37.174     | 37.174     | 37.174     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021748   | 0.021748   | 0.021748   |   0.0 |  0.06
Output  | 4.4784e-05 | 4.4784e-05 | 4.4784e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.32
Other   |            | 0.01023    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311854 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.9635
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 = 333.554605791678, Press = 0.10638382667508
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -22743.189     -22743.189     -22910.759     -22910.759      324.17621      324.17621      60729.098      60729.098      833.98047      833.98047    
     24000  -22736.297     -22736.297     -22908.026     -22908.026      332.22274      332.22274      60804.888      60804.888     -1036.3322     -1036.3322    
Loop time of 37.2943 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.360 hours/ns, 26.814 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    | 37.141     | 37.141     | 37.141     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021762   | 0.021762   | 0.021762   |   0.0 |  0.06
Output  | 4.0987e-05 | 4.0987e-05 | 4.0987e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311882 ave      311882 max      311882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311882
Ave neighs/atom = 77.9705
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 = 333.445187879651, Press = -1.62072555661982
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -22736.297     -22736.297     -22908.026     -22908.026      332.22274      332.22274      60804.888      60804.888     -1036.3322     -1036.3322    
     25000  -22746.111     -22746.111     -22915.857     -22915.857      328.38496      328.38496      60737.208      60737.208      214.67401      214.67401    
Loop time of 37.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.360 hours/ns, 26.813 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    | 37.142     | 37.142     | 37.142     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02167    | 0.02167    | 0.02167    |   0.0 |  0.06
Output  | 3.0437e-05 | 3.0437e-05 | 3.0437e-05 |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311814 ave      311814 max      311814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311814
Ave neighs/atom = 77.9535
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 = 333.362769853503, Press = 2.37155719827953
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -22746.111     -22746.111     -22915.857     -22915.857      328.38496      328.38496      60737.208      60737.208      214.67401      214.67401    
     26000  -22740.32      -22740.32      -22913.384     -22913.384      334.80385      334.80385      60700.643      60700.643      1565.9084      1565.9084    
Loop time of 37.3001 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.316 ns/day, 10.361 hours/ns, 26.810 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    | 37.147     | 37.147     | 37.147     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021796   | 0.021796   | 0.021796   |   0.0 |  0.06
Output  | 4.5024e-05 | 4.5024e-05 | 4.5024e-05 |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.33
Other   |            | 0.01021    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311878 ave      311878 max      311878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311878
Ave neighs/atom = 77.9695
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 = 333.324521472906, Press = -1.97622197846222
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -22740.32      -22740.32      -22913.384     -22913.384      334.80385      334.80385      60700.643      60700.643      1565.9084      1565.9084    
     27000  -22733.599     -22733.599     -22908.431     -22908.431      338.22464      338.22464      60815.245      60815.245     -1462.9745     -1462.9745    
Loop time of 37.2807 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.318 ns/day, 10.356 hours/ns, 26.824 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    | 37.128     | 37.128     | 37.128     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021749   | 0.021749   | 0.021749   |   0.0 |  0.06
Output  | 3.0277e-05 | 3.0277e-05 | 3.0277e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311910 ave      311910 max      311910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311910
Ave neighs/atom = 77.9775
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 = 333.320044348124, Press = -0.223824617136457
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -22733.599     -22733.599     -22908.431     -22908.431      338.22464      338.22464      60815.245      60815.245     -1462.9745     -1462.9745    
     28000  -22737.763     -22737.763     -22911.2       -22911.2        335.52567      335.52567      60740.686      60740.686      567.66308      567.66308    
Loop time of 37.2898 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.358 hours/ns, 26.817 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    | 37.137     | 37.137     | 37.137     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021801   | 0.021801   | 0.021801   |   0.0 |  0.06
Output  | 4.4424e-05 | 4.4424e-05 | 4.4424e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.33
Other   |            | 0.01018    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311836 ave      311836 max      311836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311836
Ave neighs/atom = 77.959
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 = 333.309264662066, Press = 0.644919404890002
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -22737.763     -22737.763     -22911.2       -22911.2        335.52567      335.52567      60740.686      60740.686      567.66308      567.66308    
     29000  -22744.041     -22744.041     -22914.694     -22914.694      330.14017      330.14017      60754.716      60754.716     -215.73837     -215.73837    
Loop time of 37.3328 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.370 hours/ns, 26.786 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    | 37.18      | 37.18      | 37.18      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021745   | 0.021745   | 0.021745   |   0.0 |  0.06
Output  | 4.4884e-05 | 4.4884e-05 | 4.4884e-05 |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311854 ave      311854 max      311854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311854
Ave neighs/atom = 77.9635
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 = 333.293918286775, Press = -0.777835519335499
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -22744.041     -22744.041     -22914.694     -22914.694      330.14017      330.14017      60754.716      60754.716     -215.73837     -215.73837    
     30000  -22737.194     -22737.194     -22908.246     -22908.246      330.91237      330.91237      60776.392      60776.392     -335.85711     -335.85711    
Loop time of 37.2993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.316 ns/day, 10.361 hours/ns, 26.810 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    | 37.146     | 37.146     | 37.146     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02172    | 0.02172    | 0.02172    |   0.0 |  0.06
Output  | 3.0147e-05 | 3.0147e-05 | 3.0147e-05 |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.32
Other   |            | 0.01019    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311888 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60759.6871798188

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0