# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 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_716623333967_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 = 11 11 11
  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) = 11.89 | 11.89 | 11.89 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58636.218     -58636.218     -58960         -58960          313.15         313.15         44984.229      44984.229      7687.8785      7687.8785    
      1000  -58284.033     -58284.033     -58608.894     -58608.894      314.1935       314.1935       45347.549      45347.549     -2971.4648     -2971.4648    
Loop time of 715.522 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.121 ns/day, 198.756 hours/ns, 1.398 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 713.61     | 713.61     | 713.61     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34503    | 0.34503    | 0.34503    |   0.0 |  0.05
Output  | 0.00034159 | 0.00034159 | 0.00034159 |   0.0 |  0.00
Modify  | 1.3852     | 1.3852     | 1.3852     |   0.0 |  0.19
Other   |            | 0.1774     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:     1.52e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58284.033     -58284.033     -58608.894     -58608.894      314.1935       314.1935       45347.549      45347.549     -2971.4648     -2971.4648    
      2000  -58317.375     -58317.375     -58632.554     -58632.554      304.82921      304.82921      45287.317      45287.317      987.14288      987.14288    
Loop time of 742.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.225 hours/ns, 1.347 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 740.43     | 740.43     | 740.43     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35233    | 0.35233    | 0.35233    |   0.0 |  0.05
Output  | 0.0003933  | 0.0003933  | 0.0003933  |   0.0 |  0.00
Modify  | 1.4447     | 1.4447     | 1.4447     |   0.0 |  0.19
Other   |            | 0.1817     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519726
Ave neighs/atom = 189.96575
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58317.375     -58317.375     -58632.554     -58632.554      304.82921      304.82921      45287.317      45287.317      987.14288      987.14288    
      3000  -58303.458     -58303.458     -58628.488     -58628.488      314.35639      314.35639      45301.466      45301.466      194.53279      194.53279    
Loop time of 745.307 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.030 hours/ns, 1.342 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 743.34     | 743.34     | 743.34     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35304    | 0.35304    | 0.35304    |   0.0 |  0.05
Output  | 0.00027774 | 0.00027774 | 0.00027774 |   0.0 |  0.00
Modify  | 1.4348     | 1.4348     | 1.4348     |   0.0 |  0.19
Other   |            | 0.1811     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519840
Ave neighs/atom = 189.98
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58303.458     -58303.458     -58628.488     -58628.488      314.35639      314.35639      45301.466      45301.466      194.53279      194.53279    
      4000  -58306.354     -58306.354     -58630.635     -58630.635      313.63174      313.63174      45309.06       45309.06      -622.84614     -622.84614    
Loop time of 746.806 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.446 hours/ns, 1.339 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 744.83     | 744.83     | 744.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35289    | 0.35289    | 0.35289    |   0.0 |  0.05
Output  | 0.00027601 | 0.00027601 | 0.00027601 |   0.0 |  0.00
Modify  | 1.4401     | 1.4401     | 1.4401     |   0.0 |  0.19
Other   |            | 0.1821     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519870
Ave neighs/atom = 189.98375
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58306.354     -58306.354     -58630.635     -58630.635      313.63174      313.63174      45309.06       45309.06      -622.84614     -622.84614    
      5000  -58311.454     -58311.454     -58633.621     -58633.621      311.58869      311.58869      45277.835      45277.835      2064.4761      2064.4761    
Loop time of 747.063 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.517 hours/ns, 1.339 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 745.07     | 745.07     | 745.07     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35382    | 0.35382    | 0.35382    |   0.0 |  0.05
Output  | 0.00032952 | 0.00032952 | 0.00032952 |   0.0 |  0.00
Modify  | 1.4553     | 1.4553     | 1.4553     |   0.0 |  0.19
Other   |            | 0.1819     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519836
Ave neighs/atom = 189.9795
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 = 312.453328037376, Press = -588.38519578653
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58311.454     -58311.454     -58633.621     -58633.621      311.58869      311.58869      45277.835      45277.835      2064.4761      2064.4761    
      6000  -58301.159     -58301.159     -58625.589     -58625.589      313.77607      313.77607      45344.056      45344.056     -3761.3195     -3761.3195    
Loop time of 749.44 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.178 hours/ns, 1.334 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.41     | 747.41     | 747.41     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35353    | 0.35353    | 0.35353    |   0.0 |  0.05
Output  | 0.00029122 | 0.00029122 | 0.00029122 |   0.0 |  0.00
Modify  | 1.4932     | 1.4932     | 1.4932     |   0.0 |  0.20
Other   |            | 0.1846     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519830
Ave neighs/atom = 189.97875
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 = 312.734725931767, Press = -65.2101376357927
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58301.159     -58301.159     -58625.589     -58625.589      313.77607      313.77607      45344.056      45344.056     -3761.3195     -3761.3195    
      7000  -58312.995     -58312.995     -58633.981     -58633.981      310.44584      310.44584      45264.009      45264.009      3245.0755      3245.0755    
Loop time of 756.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.114 ns/day, 210.133 hours/ns, 1.322 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 754.44     | 754.44     | 754.44     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35638    | 0.35638    | 0.35638    |   0.0 |  0.05
Output  | 0.00024068 | 0.00024068 | 0.00024068 |   0.0 |  0.00
Modify  | 1.4995     | 1.4995     | 1.4995     |   0.0 |  0.20
Other   |            | 0.1843     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519784
Ave neighs/atom = 189.973
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 = 312.970958155333, Press = 18.0747634367141
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58312.995     -58312.995     -58633.981     -58633.981      310.44584      310.44584      45264.009      45264.009      3245.0755      3245.0755    
      8000  -58303.081     -58303.081     -58633.849     -58633.849      319.90636      319.90636      45311.131      45311.131     -999.75241     -999.75241    
Loop time of 753.475 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.299 hours/ns, 1.327 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 751.43     | 751.43     | 751.43     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35639    | 0.35639    | 0.35639    |   0.0 |  0.05
Output  | 0.00024288 | 0.00024288 | 0.00024288 |   0.0 |  0.00
Modify  | 1.4996     | 1.4996     | 1.4996     |   0.0 |  0.20
Other   |            | 0.1842     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 189.98325
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 = 313.099220426407, Press = -35.1944458818523
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58303.081     -58303.081     -58633.849     -58633.849      319.90636      319.90636      45311.131      45311.131     -999.75241     -999.75241    
      9000  -58309.023     -58309.023     -58630.831     -58630.831      311.24067      311.24067      45306.459      45306.459     -553.87805     -553.87805    
Loop time of 752.811 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.114 hours/ns, 1.328 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.77     | 750.77     | 750.77     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35625    | 0.35625    | 0.35625    |   0.0 |  0.05
Output  | 0.00023988 | 0.00023988 | 0.00023988 |   0.0 |  0.00
Modify  | 1.5053     | 1.5053     | 1.5053     |   0.0 |  0.20
Other   |            | 0.1843     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519842
Ave neighs/atom = 189.98025
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 = 313.012004121546, Press = -3.34322736188966
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58309.023     -58309.023     -58630.831     -58630.831      311.24067      311.24067      45306.459      45306.459     -553.87805     -553.87805    
     10000  -58310.03      -58310.03      -58636.807     -58636.807      316.04636      316.04636      45287.642      45287.642      919.9858       919.9858     
Loop time of 747.652 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.681 hours/ns, 1.338 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 745.61     | 745.61     | 745.61     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35379    | 0.35379    | 0.35379    |   0.0 |  0.05
Output  | 0.00024044 | 0.00024044 | 0.00024044 |   0.0 |  0.00
Modify  | 1.507      | 1.507      | 1.507      |   0.0 |  0.20
Other   |            | 0.1849     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519818
Ave neighs/atom = 189.97725
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 = 313.120869212206, Press = -12.1453105573812
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58310.03      -58310.03      -58636.807     -58636.807      316.04636      316.04636      45287.642      45287.642      919.9858       919.9858     
     11000  -58301.105     -58301.105     -58625.277     -58625.277      313.52747      313.52747      45324.45       45324.45      -1847.8984     -1847.8984    
Loop time of 751.575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.771 hours/ns, 1.331 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 749.53     | 749.53     | 749.53     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35485    | 0.35485    | 0.35485    |   0.0 |  0.05
Output  | 0.00025191 | 0.00025191 | 0.00025191 |   0.0 |  0.00
Modify  | 1.5073     | 1.5073     | 1.5073     |   0.0 |  0.20
Other   |            | 0.1843     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519834
Ave neighs/atom = 189.97925
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 = 313.120110421388, Press = -7.52738602688239
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58301.105     -58301.105     -58625.277     -58625.277      313.52747      313.52747      45324.45       45324.45      -1847.8984     -1847.8984    
     12000  -58309.289     -58309.289     -58632.429     -58632.429      312.52868      312.52868      45279.224      45279.224      1949.4422      1949.4422    
Loop time of 743.975 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.660 hours/ns, 1.344 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 741.96     | 741.96     | 741.96     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35246    | 0.35246    | 0.35246    |   0.0 |  0.05
Output  | 0.00028265 | 0.00028265 | 0.00028265 |   0.0 |  0.00
Modify  | 1.4793     | 1.4793     | 1.4793     |   0.0 |  0.20
Other   |            | 0.1811     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519780
Ave neighs/atom = 189.9725
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 = 313.271735319006, Press = -2.87937052135671
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58309.289     -58309.289     -58632.429     -58632.429      312.52868      312.52868      45279.224      45279.224      1949.4422      1949.4422    
     13000  -58302.265     -58302.265     -58627.434     -58627.434      314.49124      314.49124      45321.169      45321.169     -1611.4667     -1611.4667    
Loop time of 745.489 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.080 hours/ns, 1.341 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 743.46     | 743.46     | 743.46     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35132    | 0.35132    | 0.35132    |   0.0 |  0.05
Output  | 0.00029699 | 0.00029699 | 0.00029699 |   0.0 |  0.00
Modify  | 1.4907     | 1.4907     | 1.4907     |   0.0 |  0.20
Other   |            | 0.1823     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.98175
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 = 313.395695126964, Press = -12.1618108757943
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58302.265     -58302.265     -58627.434     -58627.434      314.49124      314.49124      45321.169      45321.169     -1611.4667     -1611.4667    
     14000  -58311.62      -58311.62      -58635.109     -58635.109      312.86639      312.86639      45294.863      45294.863      312.13492      312.13492    
Loop time of 740.551 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.709 hours/ns, 1.350 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 738.55     | 738.55     | 738.55     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34999    | 0.34999    | 0.34999    |   0.0 |  0.05
Output  | 0.00032602 | 0.00032602 | 0.00032602 |   0.0 |  0.00
Modify  | 1.4732     | 1.4732     | 1.4732     |   0.0 |  0.20
Other   |            | 0.1808     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519832
Ave neighs/atom = 189.979
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 = 313.343499875951, Press = 2.84364734281897
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58311.62      -58311.62      -58635.109     -58635.109      312.86639      312.86639      45294.863      45294.863      312.13492      312.13492    
     15000  -58310.473     -58310.473     -58632.716     -58632.716      311.6607       311.6607       45288.008      45288.008      1067.0239      1067.0239    
Loop time of 745.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.954 hours/ns, 1.342 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 743.01     | 743.01     | 743.01     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35034    | 0.35034    | 0.35034    |   0.0 |  0.05
Output  | 0.000289   | 0.000289   | 0.000289   |   0.0 |  0.00
Modify  | 1.4947     | 1.4947     | 1.4947     |   0.0 |  0.20
Other   |            | 0.1829     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5198e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519802
Ave neighs/atom = 189.97525
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 = 313.312736700835, Press = -10.8101132559452
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58310.473     -58310.473     -58632.716     -58632.716      311.6607       311.6607       45288.008      45288.008      1067.0239      1067.0239    
     16000  -58307.51      -58307.51      -58628.687     -58628.687      310.6305       310.6305       45325.077      45325.077     -2206.972      -2206.972     
Loop time of 747.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.741 hours/ns, 1.337 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 745.83     | 745.83     | 745.83     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35113    | 0.35113    | 0.35113    |   0.0 |  0.05
Output  | 0.0002484  | 0.0002484  | 0.0002484  |   0.0 |  0.00
Modify  | 1.5007     | 1.5007     | 1.5007     |   0.0 |  0.20
Other   |            | 0.1833     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519824
Ave neighs/atom = 189.978
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 = 313.146060744503, Press = -0.379359034437582
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58307.51      -58307.51      -58628.687     -58628.687      310.6305       310.6305       45325.077      45325.077     -2206.972      -2206.972     
     17000  -58311.39      -58311.39      -58633.849     -58633.849      311.87031      311.87031      45265.187      45265.187      3293.0217      3293.0217    
Loop time of 747.809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.725 hours/ns, 1.337 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 745.78     | 745.78     | 745.78     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35074    | 0.35074    | 0.35074    |   0.0 |  0.05
Output  | 0.00026086 | 0.00026086 | 0.00026086 |   0.0 |  0.00
Modify  | 1.4964     | 1.4964     | 1.4964     |   0.0 |  0.20
Other   |            | 0.1837     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519772
Ave neighs/atom = 189.9715
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 = 313.136258560649, Press = -4.27048985736401
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58311.39      -58311.39      -58633.849     -58633.849      311.87031      311.87031      45265.187      45265.187      3293.0217      3293.0217    
     18000  -58303.811     -58303.811     -58630.826     -58630.826      316.2766       316.2766       45329.455      45329.455     -2717.1407     -2717.1407    
Loop time of 741.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.071 hours/ns, 1.348 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 739.84     | 739.84     | 739.84     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35138    | 0.35138    | 0.35138    |   0.0 |  0.05
Output  | 0.00024105 | 0.00024105 | 0.00024105 |   0.0 |  0.00
Modify  | 1.4835     | 1.4835     | 1.4835     |   0.0 |  0.20
Other   |            | 0.1814     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519876
Ave neighs/atom = 189.9845
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 = 313.021794189555, Press = -5.76680908123517
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58303.811     -58303.811     -58630.826     -58630.826      316.2766       316.2766       45329.455      45329.455     -2717.1407     -2717.1407    
     19000  -58310.237     -58310.237     -58637.248     -58637.248      316.27207      316.27207      45291.918      45291.918      432.27655      432.27655    
Loop time of 750.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.587 hours/ns, 1.332 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 748.88     | 748.88     | 748.88     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3536     | 0.3536     | 0.3536     |   0.0 |  0.05
Output  | 0.00023899 | 0.00023899 | 0.00023899 |   0.0 |  0.00
Modify  | 1.5009     | 1.5009     | 1.5009     |   0.0 |  0.20
Other   |            | 0.1823     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519782
Ave neighs/atom = 189.97275
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 = 313.021350205149, Press = -1.63378266531345
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58310.237     -58310.237     -58637.248     -58637.248      316.27207      316.27207      45291.918      45291.918      432.27655      432.27655    
     20000  -58303.561     -58303.561     -58628.718     -58628.718      314.47995      314.47995      45304.124      45304.124     -109.75015     -109.75015    
Loop time of 751.368 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.713 hours/ns, 1.331 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 749.33     | 749.33     | 749.33     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35399    | 0.35399    | 0.35399    |   0.0 |  0.05
Output  | 0.000239   | 0.000239   | 0.000239   |   0.0 |  0.00
Modify  | 1.4989     | 1.4989     | 1.4989     |   0.0 |  0.20
Other   |            | 0.1822     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519848
Ave neighs/atom = 189.981
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 = 313.019595957963, Press = -4.50003919720186
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58303.561     -58303.561     -58628.718     -58628.718      314.47995      314.47995      45304.124      45304.124     -109.75015     -109.75015    
     21000  -58306.258     -58306.258     -58629.776     -58629.776      312.89385      312.89385      45310.719      45310.719     -803.66624     -803.66624    
Loop time of 752.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.107 hours/ns, 1.328 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.73     | 750.73     | 750.73     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35251    | 0.35251    | 0.35251    |   0.0 |  0.05
Output  | 0.00024345 | 0.00024345 | 0.00024345 |   0.0 |  0.00
Modify  | 1.5214     | 1.5214     | 1.5214     |   0.0 |  0.20
Other   |            | 0.1847     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519816
Ave neighs/atom = 189.977
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 = 312.990183023026, Press = -2.02986837919251
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58306.258     -58306.258     -58629.776     -58629.776      312.89385      312.89385      45310.719      45310.719     -803.66624     -803.66624    
     22000  -58306.305     -58306.305     -58631.85      -58631.85       314.85527      314.85527      45280.678      45280.678      1971.6072      1971.6072    
Loop time of 741.157 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.877 hours/ns, 1.349 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 739.14     | 739.14     | 739.14     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34901    | 0.34901    | 0.34901    |   0.0 |  0.05
Output  | 0.00024022 | 0.00024022 | 0.00024022 |   0.0 |  0.00
Modify  | 1.4833     | 1.4833     | 1.4833     |   0.0 |  0.20
Other   |            | 0.1806     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519810
Ave neighs/atom = 189.97625
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 = 312.955280679058, Press = -2.91299706609768
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58306.305     -58306.305     -58631.85      -58631.85       314.85527      314.85527      45280.678      45280.678      1971.6072      1971.6072    
     23000  -58306.292     -58306.292     -58629.276     -58629.276      312.37748      312.37748      45339.354      45339.354     -3610.5862     -3610.5862    
Loop time of 747.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.767 hours/ns, 1.337 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 745.92     | 745.92     | 745.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35334    | 0.35334    | 0.35334    |   0.0 |  0.05
Output  | 0.00029253 | 0.00029253 | 0.00029253 |   0.0 |  0.00
Modify  | 1.5029     | 1.5029     | 1.5029     |   0.0 |  0.20
Other   |            | 0.1835     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519812
Ave neighs/atom = 189.9765
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 = 312.892315929457, Press = -5.05390646886777
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58306.292     -58306.292     -58629.276     -58629.276      312.37748      312.37748      45339.354      45339.354     -3610.5862     -3610.5862    
     24000  -58305.066     -58305.066     -58627.686     -58627.686      312.02591      312.02591      45279.019      45279.019      2311.8083      2311.8083    
Loop time of 754.506 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.585 hours/ns, 1.325 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 752.46     | 752.46     | 752.46     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35372    | 0.35372    | 0.35372    |   0.0 |  0.05
Output  | 0.00025081 | 0.00025081 | 0.00025081 |   0.0 |  0.00
Modify  | 1.5077     | 1.5077     | 1.5077     |   0.0 |  0.20
Other   |            | 0.1838     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519768
Ave neighs/atom = 189.971
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 = 312.900440587009, Press = 1.66690583776218
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58305.066     -58305.066     -58627.686     -58627.686      312.02591      312.02591      45279.019      45279.019      2311.8083      2311.8083    
     25000  -58308.395     -58308.395     -58632.103     -58632.103      313.07843      313.07843      45302.021      45302.021     -138.23984     -138.23984    
Loop time of 732.754 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.118 ns/day, 203.543 hours/ns, 1.365 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 730.76     | 730.76     | 730.76     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34894    | 0.34894    | 0.34894    |   0.0 |  0.05
Output  | 0.00023724 | 0.00023724 | 0.00023724 |   0.0 |  0.00
Modify  | 1.4627     | 1.4627     | 1.4627     |   0.0 |  0.20
Other   |            | 0.1801     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519870
Ave neighs/atom = 189.98375
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 = 312.892479001951, Press = -5.37195489706687
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58308.395     -58308.395     -58632.103     -58632.103      313.07843      313.07843      45302.021      45302.021     -138.23984     -138.23984    
     26000  -58304.749     -58304.749     -58629.697     -58629.697      314.27801      314.27801      45309.958      45309.958     -658.04928     -658.04928    
Loop time of 752.562 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.045 hours/ns, 1.329 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.51     | 750.51     | 750.51     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35303    | 0.35303    | 0.35303    |   0.0 |  0.05
Output  | 0.00025362 | 0.00025362 | 0.00025362 |   0.0 |  0.00
Modify  | 1.5099     | 1.5099     | 1.5099     |   0.0 |  0.20
Other   |            | 0.184      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519816
Ave neighs/atom = 189.977
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 = 312.928150228777, Press = -0.811476660456823
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58304.749     -58304.749     -58629.697     -58629.697      314.27801      314.27801      45309.958      45309.958     -658.04928     -658.04928    
     27000  -58297.772     -58297.772     -58625.44      -58625.44       316.90854      316.90854      45300.823      45300.823      505.86943      505.86943    
Loop time of 761.743 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.113 ns/day, 211.595 hours/ns, 1.313 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 759.68     | 759.68     | 759.68     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35458    | 0.35458    | 0.35458    |   0.0 |  0.05
Output  | 0.00024556 | 0.00024556 | 0.00024556 |   0.0 |  0.00
Modify  | 1.5216     | 1.5216     | 1.5216     |   0.0 |  0.20
Other   |            | 0.1864     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5198e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519800
Ave neighs/atom = 189.975
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 = 312.962575684753, Press = -2.31587481133629
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58297.772     -58297.772     -58625.44      -58625.44       316.90854      316.90854      45300.823      45300.823      505.86943      505.86943    
     28000  -58311.081     -58311.081     -58629.852     -58629.852      308.30287      308.30287      45302.81       45302.81      -179.76444     -179.76444    
Loop time of 743.85 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.625 hours/ns, 1.344 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 741.83     | 741.83     | 741.83     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34936    | 0.34936    | 0.34936    |   0.0 |  0.05
Output  | 0.00029186 | 0.00029186 | 0.00029186 |   0.0 |  0.00
Modify  | 1.4881     | 1.4881     | 1.4881     |   0.0 |  0.20
Other   |            | 0.1807     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5198e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519800
Ave neighs/atom = 189.975
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 = 313.01630397654, Press = -2.21089852138175
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58311.081     -58311.081     -58629.852     -58629.852      308.30287      308.30287      45302.81       45302.81      -179.76444     -179.76444    
     29000  -58304.532     -58304.532     -58632.811     -58632.811      317.49909      317.49909      45298.382      45298.382      258.3588       258.3588     
Loop time of 749.616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.227 hours/ns, 1.334 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.57     | 747.57     | 747.57     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35568    | 0.35568    | 0.35568    |   0.0 |  0.05
Output  | 0.00023415 | 0.00023415 | 0.00023415 |   0.0 |  0.00
Modify  | 1.506      | 1.506      | 1.506      |   0.0 |  0.20
Other   |            | 0.1838     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.98175
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 = 313.049016306005, Press = -2.07356077308944
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58304.532     -58304.532     -58632.811     -58632.811      317.49909      317.49909      45298.382      45298.382      258.3588       258.3588     
     30000  -58309.611     -58309.611     -58628.848     -58628.848      308.75412      308.75412      45312.001      45312.001     -921.65513     -921.65513    
Loop time of 732.176 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.118 ns/day, 203.382 hours/ns, 1.366 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 730.22     | 730.22     | 730.22     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3422     | 0.3422     | 0.3422     |   0.0 |  0.05
Output  | 0.00032508 | 0.00032508 | 0.00032508 |   0.0 |  0.00
Modify  | 1.4397     | 1.4397     | 1.4397     |   0.0 |  0.20
Other   |            | 0.1784     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 189.98325
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 = 313.10108520467, Press = -2.60660449066398
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58309.611     -58309.611     -58628.848     -58628.848      308.75412      308.75412      45312.001      45312.001     -921.65513     -921.65513    
     31000  -58301.896     -58301.896     -58629.742     -58629.742      317.08081      317.08081      45285.645      45285.645      1626.4056      1626.4056    
Loop time of 752.361 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.989 hours/ns, 1.329 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.31     | 750.31     | 750.31     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35331    | 0.35331    | 0.35331    |   0.0 |  0.05
Output  | 0.00032988 | 0.00032988 | 0.00032988 |   0.0 |  0.00
Modify  | 1.5141     | 1.5141     | 1.5141     |   0.0 |  0.20
Other   |            | 0.1847     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5198e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519796
Ave neighs/atom = 189.9745
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 = 313.094978686783, Press = -0.404994461741755
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58301.896     -58301.896     -58629.742     -58629.742      317.08081      317.08081      45285.645      45285.645      1626.4056      1626.4056    
     32000  -58307.614     -58307.614     -58631.923     -58631.923      313.66006      313.66006      45312.317      45312.317     -1059.7372     -1059.7372    
Loop time of 755.426 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.114 ns/day, 209.841 hours/ns, 1.324 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 753.39     | 753.39     | 753.39     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35319    | 0.35319    | 0.35319    |   0.0 |  0.05
Output  | 0.00023637 | 0.00023637 | 0.00023637 |   0.0 |  0.00
Modify  | 1.5054     | 1.5054     | 1.5054     |   0.0 |  0.20
Other   |            | 0.1822     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519842
Ave neighs/atom = 189.98025
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 = 313.145115565944, Press = -4.32333035685682
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58307.614     -58307.614     -58631.923     -58631.923      313.66006      313.66006      45312.317      45312.317     -1059.7372     -1059.7372    
     33000  -58300.838     -58300.838     -58629.218     -58629.218      317.59713      317.59713      45313.138      45313.138     -900.20266     -900.20266    
Loop time of 749.247 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.124 hours/ns, 1.335 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.21     | 747.21     | 747.21     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35321    | 0.35321    | 0.35321    |   0.0 |  0.05
Output  | 0.00023793 | 0.00023793 | 0.00023793 |   0.0 |  0.00
Modify  | 1.4971     | 1.4971     | 1.4971     |   0.0 |  0.20
Other   |            | 0.1834     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5198e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519802
Ave neighs/atom = 189.97525
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 = 313.164775225253, Press = 1.08581080846743
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58300.838     -58300.838     -58629.218     -58629.218      317.59713      317.59713      45313.138      45313.138     -900.20266     -900.20266    
     34000  -58307.819     -58307.819     -58629.849     -58629.849      311.45542      311.45542      45268.451      45268.451      3180.2327      3180.2327    
Loop time of 750.024 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.340 hours/ns, 1.333 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 748        | 748        | 748        |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34973    | 0.34973    | 0.34973    |   0.0 |  0.05
Output  | 0.00023761 | 0.00023761 | 0.00023761 |   0.0 |  0.00
Modify  | 1.4958     | 1.4958     | 1.4958     |   0.0 |  0.20
Other   |            | 0.1824     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519856
Ave neighs/atom = 189.982
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 = 313.175698279097, Press = -3.66404590456716
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58307.819     -58307.819     -58629.849     -58629.849      311.45542      311.45542      45268.451      45268.451      3180.2327      3180.2327    
     35000  -58303.058     -58303.058     -58632.522     -58632.522      318.64526      318.64526      45332.746      45332.746     -2971.4682     -2971.4682    
Loop time of 740.453 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.681 hours/ns, 1.351 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 738.44     | 738.44     | 738.44     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34989    | 0.34989    | 0.34989    |   0.0 |  0.05
Output  | 0.00023623 | 0.00023623 | 0.00023623 |   0.0 |  0.00
Modify  | 1.4786     | 1.4786     | 1.4786     |   0.0 |  0.20
Other   |            | 0.1801     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519844
Ave neighs/atom = 189.9805
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 = 313.175114106587, Press = -1.50621476089587
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58303.058     -58303.058     -58632.522     -58632.522      318.64526      318.64526      45332.746      45332.746     -2971.4682     -2971.4682    
     36000  -58307.857     -58307.857     -58635.252     -58635.252      316.64427      316.64427      45287.887      45287.887      1067.7828      1067.7828    
Loop time of 750.698 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.527 hours/ns, 1.332 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 748.67     | 748.67     | 748.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35004    | 0.35004    | 0.35004    |   0.0 |  0.05
Output  | 0.00023633 | 0.00023633 | 0.00023633 |   0.0 |  0.00
Modify  | 1.4905     | 1.4905     | 1.4905     |   0.0 |  0.20
Other   |            | 0.183      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519790
Ave neighs/atom = 189.97375
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 = 313.17225890843, Press = -1.10930855230669
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58307.857     -58307.857     -58635.252     -58635.252      316.64427      316.64427      45287.887      45287.887      1067.7828      1067.7828    
     37000  -58315.425     -58315.425     -58630.979     -58630.979      305.19252      305.19252      45304.758      45304.758     -530.89838     -530.89838    
Loop time of 739.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.279 hours/ns, 1.353 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 737.01     | 737.01     | 737.01     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34689    | 0.34689    | 0.34689    |   0.0 |  0.05
Output  | 0.0002416  | 0.0002416  | 0.0002416  |   0.0 |  0.00
Modify  | 1.4619     | 1.4619     | 1.4619     |   0.0 |  0.20
Other   |            | 0.1805     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519874
Ave neighs/atom = 189.98425
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 = 313.154569068451, Press = -2.14180401181847
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58315.425     -58315.425     -58630.979     -58630.979      305.19252      305.19252      45304.758      45304.758     -530.89838     -530.89838    
     38000  -58305.965     -58305.965     -58625.787     -58625.787      309.31986      309.31986      45297.916      45297.916      591.34913      591.34913    
Loop time of 738.162 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.045 hours/ns, 1.355 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 736.17     | 736.17     | 736.17     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34859    | 0.34859    | 0.34859    |   0.0 |  0.05
Output  | 0.00032788 | 0.00032788 | 0.00032788 |   0.0 |  0.00
Modify  | 1.4648     | 1.4648     | 1.4648     |   0.0 |  0.20
Other   |            | 0.1805     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519862
Ave neighs/atom = 189.98275
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 = 313.128334583252, Press = -0.69282276063231
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58305.965     -58305.965     -58625.787     -58625.787      309.31986      309.31986      45297.916      45297.916      591.34913      591.34913    
     39000  -58313.854     -58313.854     -58636.235     -58636.235      311.79517      311.79517      45287.749      45287.749      905.23733      905.23733    
Loop time of 741.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.907 hours/ns, 1.349 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 739.26     | 739.26     | 739.26     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3484     | 0.3484     | 0.3484     |   0.0 |  0.05
Output  | 0.00031614 | 0.00031614 | 0.00031614 |   0.0 |  0.00
Modify  | 1.4758     | 1.4758     | 1.4758     |   0.0 |  0.20
Other   |            | 0.1806     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519822
Ave neighs/atom = 189.97775
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 = 313.091875075277, Press = -3.78375259843812
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 = 11 11 11
  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) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58313.854     -58313.854     -58636.235     -58636.235      311.79517      311.79517      45287.749      45287.749      905.23733      905.23733    
     40000  -58305.116     -58305.116     -58632.562     -58632.562      316.69314      316.69314      45331.366      45331.366     -2950.9014     -2950.9014    
Loop time of 742.388 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.219 hours/ns, 1.347 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 740.39     | 740.39     | 740.39     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34785    | 0.34785    | 0.34785    |   0.0 |  0.05
Output  | 0.00023612 | 0.00023612 | 0.00023612 |   0.0 |  0.00
Modify  | 1.4688     | 1.4688     | 1.4688     |   0.0 |  0.20
Other   |            | 0.1791     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519850
Ave neighs/atom = 189.98125
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
45301.0817294576

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0