# 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 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
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 = 0.001 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_KimLee_2008_TiC__MO_134206624109_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 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_134206624109_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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58698.255     -58698.255     -58960         -58960          253.15         253.15         44984.228      44984.228      6214.9468      6214.9468    
      1000  -58413.98      -58413.98      -58673.076     -58673.076      250.58859      250.58859      45267.945      45267.945     -1354.3556     -1354.3556    
Loop time of 109.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.791 ns/day, 30.328 hours/ns, 9.159 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.84     | 108.84     | 108.84     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051635   | 0.051635   | 0.051635   |   0.0 |  0.05
Output  | 0.00024007 | 0.00024007 | 0.00024007 |   0.0 |  0.00
Modify  | 0.25364    | 0.25364    | 0.25364    |   0.0 |  0.23
Other   |            | 0.03236    |            |       |  0.03

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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58413.98      -58413.98      -58673.076     -58673.076      250.58859      250.58859      45267.945      45267.945     -1354.3556     -1354.3556    
      2000  -58440.74      -58440.74      -58694.815     -58694.815      245.7317       245.7317       45245.981      45245.981     -808.93186     -808.93186    
Loop time of 138.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.625 ns/day, 38.428 hours/ns, 7.229 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.01     | 138.01     | 138.01     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051612   | 0.051612   | 0.051612   |   0.0 |  0.04
Output  | 0.00013775 | 0.00013775 | 0.00013775 |   0.0 |  0.00
Modify  | 0.25045    | 0.25045    | 0.25045    |   0.0 |  0.18
Other   |            | 0.03072    |            |       |  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:  1.53876e+06 ave 1.53876e+06 max 1.53876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538764
Ave neighs/atom = 192.3455
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58440.74      -58440.74      -58694.815     -58694.815      245.7317       245.7317       45245.981      45245.981     -808.93186     -808.93186    
      3000  -58429.814     -58429.814     -58691.632     -58691.632      253.22098      253.22098      45228.841      45228.841      1279.3746      1279.3746    
Loop time of 138.548 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.486 hours/ns, 7.218 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.22     | 138.22     | 138.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050954   | 0.050954   | 0.050954   |   0.0 |  0.04
Output  | 0.00011655 | 0.00011655 | 0.00011655 |   0.0 |  0.00
Modify  | 0.25135    | 0.25135    | 0.25135    |   0.0 |  0.18
Other   |            | 0.03048    |            |       |  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:  1.53665e+06 ave 1.53665e+06 max 1.53665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536646
Ave neighs/atom = 192.08075
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58429.814     -58429.814     -58691.632     -58691.632      253.22098      253.22098      45228.841      45228.841      1279.3746      1279.3746    
      4000  -58431.821     -58431.821     -58697.407     -58697.407      256.86532      256.86532      45244.473      45244.473     -673.75809     -673.75809    
Loop time of 138.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.541 hours/ns, 7.207 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.41     | 138.41     | 138.41     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050687   | 0.050687   | 0.050687   |   0.0 |  0.04
Output  | 0.00013731 | 0.00013731 | 0.00013731 |   0.0 |  0.00
Modify  | 0.25117    | 0.25117    | 0.25117    |   0.0 |  0.18
Other   |            | 0.03069    |            |       |  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:  1.53767e+06 ave 1.53767e+06 max 1.53767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537674
Ave neighs/atom = 192.20925
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58431.821     -58431.821     -58697.407     -58697.407      256.86532      256.86532      45244.473      45244.473     -673.75809     -673.75809    
      5000  -58436.266     -58436.266     -58695.165     -58695.165      250.39735      250.39735      45254.697      45254.697     -1636.8914     -1636.8914    
Loop time of 138.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.625 ns/day, 38.408 hours/ns, 7.232 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.93     | 137.93     | 137.93     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050747   | 0.050747   | 0.050747   |   0.0 |  0.04
Output  | 0.00010079 | 0.00010079 | 0.00010079 |   0.0 |  0.00
Modify  | 0.25246    | 0.25246    | 0.25246    |   0.0 |  0.18
Other   |            | 0.03056    |            |       |  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:  1.53668e+06 ave 1.53668e+06 max 1.53668e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536682
Ave neighs/atom = 192.08525
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 = 252.761062956045, Press = -54.1773474151319
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58436.266     -58436.266     -58695.165     -58695.165      250.39735      250.39735      45254.697      45254.697     -1636.8914     -1636.8914    
      6000  -58427.707     -58427.707     -58692.575     -58692.575      256.17038      256.17038      45207.705      45207.705      3332.0037      3332.0037    
Loop time of 138.676 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.521 hours/ns, 7.211 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.33     | 138.33     | 138.33     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050696   | 0.050696   | 0.050696   |   0.0 |  0.04
Output  | 0.00010305 | 0.00010305 | 0.00010305 |   0.0 |  0.00
Modify  | 0.26222    | 0.26222    | 0.26222    |   0.0 |  0.19
Other   |            | 0.03075    |            |       |  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:  1.53653e+06 ave 1.53653e+06 max 1.53653e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536526
Ave neighs/atom = 192.06575
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 = 252.854752628115, Press = -1.00195795262454
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58427.707     -58427.707     -58692.575     -58692.575      256.17038      256.17038      45207.705      45207.705      3332.0037      3332.0037    
      7000  -58437.373     -58437.373     -58695.545     -58695.545      249.69495      249.69495      45236.382      45236.382      90.600282      90.600282    
Loop time of 139.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.614 hours/ns, 7.194 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.67     | 138.67     | 138.67     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050639   | 0.050639   | 0.050639   |   0.0 |  0.04
Output  | 0.00010854 | 0.00010854 | 0.00010854 |   0.0 |  0.00
Modify  | 0.26216    | 0.26216    | 0.26216    |   0.0 |  0.19
Other   |            | 0.03082    |            |       |  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:  1.53886e+06 ave 1.53886e+06 max 1.53886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538864
Ave neighs/atom = 192.358
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 = 253.010672888027, Press = 53.642375020945
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58437.373     -58437.373     -58695.545     -58695.545      249.69495      249.69495      45236.382      45236.382      90.600282      90.600282    
      8000  -58429.487     -58429.487     -58694.631     -58694.631      256.43766      256.43766      45256.048      45256.048     -1592.1741     -1592.1741    
Loop time of 138.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.556 hours/ns, 7.205 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.46     | 138.46     | 138.46     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050857   | 0.050857   | 0.050857   |   0.0 |  0.04
Output  | 0.00010056 | 0.00010056 | 0.00010056 |   0.0 |  0.00
Modify  | 0.2618     | 0.2618     | 0.2618     |   0.0 |  0.19
Other   |            | 0.03073    |            |       |  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:  1.53746e+06 ave 1.53746e+06 max 1.53746e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537464
Ave neighs/atom = 192.183
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 = 253.117494095648, Press = 1.3043676862917
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58429.487     -58429.487     -58694.631     -58694.631      256.43766      256.43766      45256.048      45256.048     -1592.1741     -1592.1741    
      9000  -58433.67      -58433.67      -58693.078     -58693.078      250.88944      250.88944      45228.884      45228.884      1101.942       1101.942     
Loop time of 138.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.541 hours/ns, 7.207 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.4      | 138.4      | 138.4      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051097   | 0.051097   | 0.051097   |   0.0 |  0.04
Output  | 0.00010309 | 0.00010309 | 0.00010309 |   0.0 |  0.00
Modify  | 0.2622     | 0.2622     | 0.2622     |   0.0 |  0.19
Other   |            | 0.03082    |            |       |  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:  1.53634e+06 ave 1.53634e+06 max 1.53634e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536340
Ave neighs/atom = 192.0425
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 = 253.040545496188, Press = 4.96550266329668
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58433.67      -58433.67      -58693.078     -58693.078      250.88944      250.88944      45228.884      45228.884      1101.942       1101.942     
     10000  -58435.559     -58435.559     -58697.41      -58697.41       253.25186      253.25186      45239.164      45239.164     -187.17478     -187.17478    
Loop time of 138.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.588 hours/ns, 7.198 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.57     | 138.57     | 138.57     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051028   | 0.051028   | 0.051028   |   0.0 |  0.04
Output  | 0.00010831 | 0.00010831 | 0.00010831 |   0.0 |  0.00
Modify  | 0.26255    | 0.26255    | 0.26255    |   0.0 |  0.19
Other   |            | 0.03105    |            |       |  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:  1.53747e+06 ave 1.53747e+06 max 1.53747e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537472
Ave neighs/atom = 192.184
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 = 253.125933385898, Press = 9.62374371538138
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58435.559     -58435.559     -58697.41      -58697.41       253.25186      253.25186      45239.164      45239.164     -187.17478     -187.17478    
     11000  -58427.913     -58427.913     -58691.773     -58691.773      255.19547      255.19547      45253.905      45253.905     -1158.3022     -1158.3022    
Loop time of 138.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.482 hours/ns, 7.218 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.19     | 138.19     | 138.19     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050892   | 0.050892   | 0.050892   |   0.0 |  0.04
Output  | 0.00010243 | 0.00010243 | 0.00010243 |   0.0 |  0.00
Modify  | 0.26228    | 0.26228    | 0.26228    |   0.0 |  0.19
Other   |            | 0.03082    |            |       |  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:  1.53681e+06 ave 1.53681e+06 max 1.53681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536806
Ave neighs/atom = 192.10075
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 = 253.108400273796, Press = 0.49722692371542
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58427.913     -58427.913     -58691.773     -58691.773      255.19547      255.19547      45253.905      45253.905     -1158.3022     -1158.3022    
     12000  -58434.499     -58434.499     -58695.486     -58695.486      252.41761      252.41761      45212.881      45212.881      2451.4381      2451.4381    
Loop time of 139.087 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.635 hours/ns, 7.190 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.74     | 138.74     | 138.74     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051003   | 0.051003   | 0.051003   |   0.0 |  0.04
Output  | 0.00010922 | 0.00010922 | 0.00010922 |   0.0 |  0.00
Modify  | 0.26272    | 0.26272    | 0.26272    |   0.0 |  0.19
Other   |            | 0.0308     |            |       |  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:  1.53701e+06 ave 1.53701e+06 max 1.53701e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537008
Ave neighs/atom = 192.126
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 = 253.225222794139, Press = 2.34294952111319
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58434.499     -58434.499     -58695.486     -58695.486      252.41761      252.41761      45212.881      45212.881      2451.4381      2451.4381    
     13000  -58434.279     -58434.279     -58695.643     -58695.643      252.78137      252.78137      45244.052      45244.052     -605.09626     -605.09626    
Loop time of 138.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.563 hours/ns, 7.203 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.48     | 138.48     | 138.48     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050626   | 0.050626   | 0.050626   |   0.0 |  0.04
Output  | 9.8786e-05 | 9.8786e-05 | 9.8786e-05 |   0.0 |  0.00
Modify  | 0.26226    | 0.26226    | 0.26226    |   0.0 |  0.19
Other   |            | 0.03072    |            |       |  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:  1.53831e+06 ave 1.53831e+06 max 1.53831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538310
Ave neighs/atom = 192.28875
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 = 253.299126897389, Press = 11.3914128162024
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58434.279     -58434.279     -58695.643     -58695.643      252.78137      252.78137      45244.052      45244.052     -605.09626     -605.09626    
     14000  -58431.342     -58431.342     -58694.179     -58694.179      254.2067       254.2067       45265.649      45265.649     -2513.3195     -2513.3195    
Loop time of 138.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.592 hours/ns, 7.198 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.59     | 138.59     | 138.59     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051223   | 0.051223   | 0.051223   |   0.0 |  0.04
Output  | 0.00010122 | 0.00010122 | 0.00010122 |   0.0 |  0.00
Modify  | 0.26191    | 0.26191    | 0.26191    |   0.0 |  0.19
Other   |            | 0.03077    |            |       |  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:  1.53642e+06 ave 1.53642e+06 max 1.53642e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536424
Ave neighs/atom = 192.053
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 = 253.273788689023, Press = -2.03743487218931
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58431.342     -58431.342     -58694.179     -58694.179      254.2067       254.2067       45265.649      45265.649     -2513.3195     -2513.3195    
     15000  -58435.026     -58435.026     -58696.844     -58696.844      253.22092      253.22092      45212.583      45212.583      2432.8385      2432.8385    
Loop time of 138.684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.523 hours/ns, 7.211 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.34     | 138.34     | 138.34     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051034   | 0.051034   | 0.051034   |   0.0 |  0.04
Output  | 9.7644e-05 | 9.7644e-05 | 9.7644e-05 |   0.0 |  0.00
Modify  | 0.26261    | 0.26261    | 0.26261    |   0.0 |  0.19
Other   |            | 0.0306     |            |       |  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:  1.53593e+06 ave 1.53593e+06 max 1.53593e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1535926
Ave neighs/atom = 191.99075
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 = 253.258185629662, Press = 0.678466296603959
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58435.026     -58435.026     -58696.844     -58696.844      253.22092      253.22092      45212.583      45212.583      2432.8385      2432.8385    
     16000  -58432.339     -58432.339     -58691.829     -58691.829      250.96967      250.96967      45241.416      45241.416     -115.18521     -115.18521    
Loop time of 138.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.525 hours/ns, 7.210 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.35     | 138.35     | 138.35     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050891   | 0.050891   | 0.050891   |   0.0 |  0.04
Output  | 0.00010268 | 0.00010268 | 0.00010268 |   0.0 |  0.00
Modify  | 0.26296    | 0.26296    | 0.26296    |   0.0 |  0.19
Other   |            | 0.03073    |            |       |  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:  1.53789e+06 ave 1.53789e+06 max 1.53789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537888
Ave neighs/atom = 192.236
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 = 253.35513084395, Press = 7.16653314062789
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58432.339     -58432.339     -58691.829     -58691.829      250.96967      250.96967      45241.416      45241.416     -115.18521     -115.18521    
     17000  -58429.049     -58429.049     -58697.418     -58697.418      259.55624      259.55624      45260.636      45260.636     -2156.0826     -2156.0826    
Loop time of 138.544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.484 hours/ns, 7.218 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.2      | 138.2      | 138.2      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050725   | 0.050725   | 0.050725   |   0.0 |  0.04
Output  | 0.00010412 | 0.00010412 | 0.00010412 |   0.0 |  0.00
Modify  | 0.26212    | 0.26212    | 0.26212    |   0.0 |  0.19
Other   |            | 0.03045    |            |       |  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:  1.53753e+06 ave 1.53753e+06 max 1.53753e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537532
Ave neighs/atom = 192.1915
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 = 253.358057962288, Press = -0.759819890691777
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58429.049     -58429.049     -58697.418     -58697.418      259.55624      259.55624      45260.636      45260.636     -2156.0826     -2156.0826    
     18000  -58431.903     -58431.903     -58695.628     -58695.628      255.06484      255.06484      45210.83       45210.83       2722.9683      2722.9683    
Loop time of 138.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.502 hours/ns, 7.215 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.26     | 138.26     | 138.26     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050661   | 0.050661   | 0.050661   |   0.0 |  0.04
Output  | 9.8675e-05 | 9.8675e-05 | 9.8675e-05 |   0.0 |  0.00
Modify  | 0.26194    | 0.26194    | 0.26194    |   0.0 |  0.19
Other   |            | 0.03073    |            |       |  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:  1.53599e+06 ave 1.53599e+06 max 1.53599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1535990
Ave neighs/atom = 191.99875
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 = 253.450042206692, Press = 0.735746630273456
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58431.903     -58431.903     -58695.628     -58695.628      255.06484      255.06484      45210.83       45210.83       2722.9683      2722.9683    
     19000  -58430.702     -58430.702     -58693.865     -58693.865      254.52232      254.52232      45246.64       45246.64      -674.12172     -674.12172    
Loop time of 138.402 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.445 hours/ns, 7.225 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.06     | 138.06     | 138.06     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050645   | 0.050645   | 0.050645   |   0.0 |  0.04
Output  | 0.00010092 | 0.00010092 | 0.00010092 |   0.0 |  0.00
Modify  | 0.26175    | 0.26175    | 0.26175    |   0.0 |  0.19
Other   |            | 0.03035    |            |       |  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:  1.53779e+06 ave 1.53779e+06 max 1.53779e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537794
Ave neighs/atom = 192.22425
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 = 253.462312098582, Press = 8.50166319068479
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58430.702     -58430.702     -58693.865     -58693.865      254.52232      254.52232      45246.64       45246.64      -674.12172     -674.12172    
     20000  -58435.999     -58435.999     -58695.552     -58695.552      251.02966      251.02966      45260.201      45260.201     -2165.3938     -2165.3938    
Loop time of 138.796 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.554 hours/ns, 7.205 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.45     | 138.45     | 138.45     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050877   | 0.050877   | 0.050877   |   0.0 |  0.04
Output  | 0.00010267 | 0.00010267 | 0.00010267 |   0.0 |  0.00
Modify  | 0.26216    | 0.26216    | 0.26216    |   0.0 |  0.19
Other   |            | 0.03056    |            |       |  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:  1.53669e+06 ave 1.53669e+06 max 1.53669e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536694
Ave neighs/atom = 192.08675
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 = 253.468981314905, Press = -1.0624069292433
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58435.999     -58435.999     -58695.552     -58695.552      251.02966      251.02966      45260.201      45260.201     -2165.3938     -2165.3938    
     21000  -58430.303     -58430.303     -58692.268     -58692.268      253.36365      253.36365      45224.348      45224.348      1632.6386      1632.6386    
Loop time of 138.684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.523 hours/ns, 7.211 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.34     | 138.34     | 138.34     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050761   | 0.050761   | 0.050761   |   0.0 |  0.04
Output  | 0.00010185 | 0.00010185 | 0.00010185 |   0.0 |  0.00
Modify  | 0.26119    | 0.26119    | 0.26119    |   0.0 |  0.19
Other   |            | 0.03053    |            |       |  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:  1.53634e+06 ave 1.53634e+06 max 1.53634e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536342
Ave neighs/atom = 192.04275
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 = 253.474568593842, Press = 1.42799093097928
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58430.303     -58430.303     -58692.268     -58692.268      253.36365      253.36365      45224.348      45224.348      1632.6386      1632.6386    
     22000  -58425.358     -58425.358     -58691.739     -58691.739      257.63391      257.63391      45247.254      45247.254     -489.61943     -489.61943    
Loop time of 138.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.502 hours/ns, 7.215 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.26     | 138.26     | 138.26     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050598   | 0.050598   | 0.050598   |   0.0 |  0.04
Output  | 9.6411e-05 | 9.6411e-05 | 9.6411e-05 |   0.0 |  0.00
Modify  | 0.26214    | 0.26214    | 0.26214    |   0.0 |  0.19
Other   |            | 0.03054    |            |       |  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:  1.53814e+06 ave 1.53814e+06 max 1.53814e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538142
Ave neighs/atom = 192.26775
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 = 253.456047832401, Press = 2.91408305906624
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58425.358     -58425.358     -58691.739     -58691.739      257.63391      257.63391      45247.254      45247.254     -489.61943     -489.61943    
     23000  -58433.725     -58433.725     -58695.31      -58695.31       252.99536      252.99536      45248.173      45248.173     -970.39094     -970.39094    
Loop time of 138.589 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.497 hours/ns, 7.216 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.25     | 138.25     | 138.25     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050642   | 0.050642   | 0.050642   |   0.0 |  0.04
Output  | 9.8575e-05 | 9.8575e-05 | 9.8575e-05 |   0.0 |  0.00
Modify  | 0.26232    | 0.26232    | 0.26232    |   0.0 |  0.19
Other   |            | 0.03073    |            |       |  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:  1.53699e+06 ave 1.53699e+06 max 1.53699e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536992
Ave neighs/atom = 192.124
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 = 253.488573561094, Press = 0.109199871294178
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58433.725     -58433.725     -58695.31      -58695.31       252.99536      252.99536      45248.173      45248.173     -970.39094     -970.39094    
     24000  -58431.682     -58431.682     -58693.284     -58693.284      253.01129      253.01129      45200.03       45200.03       3908.5902      3908.5902    
Loop time of 138.522 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.478 hours/ns, 7.219 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.18     | 138.18     | 138.18     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050831   | 0.050831   | 0.050831   |   0.0 |  0.04
Output  | 0.00010009 | 0.00010009 | 0.00010009 |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  0.19
Other   |            | 0.0308     |            |       |  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:  1.53686e+06 ave 1.53686e+06 max 1.53686e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536860
Ave neighs/atom = 192.1075
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 = 253.477844533328, Press = 0.884434712790501
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58431.682     -58431.682     -58693.284     -58693.284      253.01129      253.01129      45200.03       45200.03       3908.5902      3908.5902    
     25000  -58439.946     -58439.946     -58697.681     -58697.681      249.27229      249.27229      45246.509      45246.509     -953.74432     -953.74432    
Loop time of 138.772 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.548 hours/ns, 7.206 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.43     | 138.43     | 138.43     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051004   | 0.051004   | 0.051004   |   0.0 |  0.04
Output  | 9.4468e-05 | 9.4468e-05 | 9.4468e-05 |   0.0 |  0.00
Modify  | 0.26074    | 0.26074    | 0.26074    |   0.0 |  0.19
Other   |            | 0.03065    |            |       |  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:  1.53931e+06 ave 1.53931e+06 max 1.53931e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539314
Ave neighs/atom = 192.41425
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 = 253.419187433948, Press = 5.13325058324858
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58439.946     -58439.946     -58697.681     -58697.681      249.27229      249.27229      45246.509      45246.509     -953.74432     -953.74432    
     26000  -58434.277     -58434.277     -58697.713     -58697.713      254.78536      254.78536      45254.14       45254.14      -1691.6636     -1691.6636    
Loop time of 138.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.468 hours/ns, 7.221 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.14     | 138.14     | 138.14     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050987   | 0.050987   | 0.050987   |   0.0 |  0.04
Output  | 9.8455e-05 | 9.8455e-05 | 9.8455e-05 |   0.0 |  0.00
Modify  | 0.26186    | 0.26186    | 0.26186    |   0.0 |  0.19
Other   |            | 0.03073    |            |       |  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:  1.53643e+06 ave 1.53643e+06 max 1.53643e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536434
Ave neighs/atom = 192.05425
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 = 253.410022763556, Press = -0.56616810065375
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58434.277     -58434.277     -58697.713     -58697.713      254.78536      254.78536      45254.14       45254.14      -1691.6636     -1691.6636    
     27000  -58432.42      -58432.42      -58695.346     -58695.346      254.29173      254.29173      45222.009      45222.009      1619.0783      1619.0783    
Loop time of 138.364 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.434 hours/ns, 7.227 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.02     | 138.02     | 138.02     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0508     | 0.0508     | 0.0508     |   0.0 |  0.04
Output  | 8.7264e-05 | 8.7264e-05 | 8.7264e-05 |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  0.19
Other   |            | 0.03041    |            |       |  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:  1.53579e+06 ave 1.53579e+06 max 1.53579e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1535792
Ave neighs/atom = 191.974
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 = 253.410028942117, Press = 1.06728733713874
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58432.42      -58432.42      -58695.346     -58695.346      254.29173      254.29173      45222.009      45222.009      1619.0783      1619.0783    
     28000  -58432.712     -58432.712     -58692.751     -58692.751      251.50032      251.50032      45242.643      45242.643     -235.40949     -235.40949    
Loop time of 138.735 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.538 hours/ns, 7.208 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.39     | 138.39     | 138.39     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050942   | 0.050942   | 0.050942   |   0.0 |  0.04
Output  | 8.9147e-05 | 8.9147e-05 | 8.9147e-05 |   0.0 |  0.00
Modify  | 0.2623     | 0.2623     | 0.2623     |   0.0 |  0.19
Other   |            | 0.03053    |            |       |  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:  1.53724e+06 ave 1.53724e+06 max 1.53724e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537238
Ave neighs/atom = 192.15475
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 = 253.446738134407, Press = 2.57926182773001
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58432.712     -58432.712     -58692.751     -58692.751      251.50032      251.50032      45242.643      45242.643     -235.40949     -235.40949    
     29000  -58434.81      -58434.81      -58692.767     -58692.767      249.48681      249.48681      45252.404      45252.404     -1236.9468     -1236.9468    
Loop time of 138.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.604 hours/ns, 7.195 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.63     | 138.63     | 138.63     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051277   | 0.051277   | 0.051277   |   0.0 |  0.04
Output  | 8.8807e-05 | 8.8807e-05 | 8.8807e-05 |   0.0 |  0.00
Modify  | 0.26263    | 0.26263    | 0.26263    |   0.0 |  0.19
Other   |            | 0.03055    |            |       |  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:  1.53656e+06 ave 1.53656e+06 max 1.53656e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536558
Ave neighs/atom = 192.06975
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 = 253.462860545549, Press = -0.272053945029625
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58434.81      -58434.81      -58692.767     -58692.767      249.48681      249.48681      45252.404      45252.404     -1236.9468     -1236.9468    
     30000  -58429.409     -58429.409     -58692.826     -58692.826      254.76725      254.76725      45199.637      45199.637      4044.1652      4044.1652    
Loop time of 138.869 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.575 hours/ns, 7.201 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.53     | 138.53     | 138.53     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050974   | 0.050974   | 0.050974   |   0.0 |  0.04
Output  | 9.1542e-05 | 9.1542e-05 | 9.1542e-05 |   0.0 |  0.00
Modify  | 0.26193    | 0.26193    | 0.26193    |   0.0 |  0.19
Other   |            | 0.03035    |            |       |  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:  1.53695e+06 ave 1.53695e+06 max 1.53695e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536950
Ave neighs/atom = 192.11875
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 = 253.480859981865, Press = 0.718620478055466
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58429.409     -58429.409     -58692.826     -58692.826      254.76725      254.76725      45199.637      45199.637      4044.1652      4044.1652    
     31000  -58434.318     -58434.318     -58694.163     -58694.163      251.31262      251.31262      45251.475      45251.475     -1123.3264     -1123.3264    
Loop time of 138.764 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.546 hours/ns, 7.206 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.42     | 138.42     | 138.42     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050666   | 0.050666   | 0.050666   |   0.0 |  0.04
Output  | 8.9128e-05 | 8.9128e-05 | 8.9128e-05 |   0.0 |  0.00
Modify  | 0.26242    | 0.26242    | 0.26242    |   0.0 |  0.19
Other   |            | 0.03049    |            |       |  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:  1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539170
Ave neighs/atom = 192.39625
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 = 253.473975663633, Press = 4.2366407942231
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58434.318     -58434.318     -58694.163     -58694.163      251.31262      251.31262      45251.475      45251.475     -1123.3264     -1123.3264    
     32000  -58432.98      -58432.98      -58695.356     -58695.356      253.76079      253.76079      45252.919      45252.919     -1336.5664     -1336.5664    
Loop time of 138.508 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.474 hours/ns, 7.220 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.16     | 138.16     | 138.16     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050692   | 0.050692   | 0.050692   |   0.0 |  0.04
Output  | 9.1542e-05 | 9.1542e-05 | 9.1542e-05 |   0.0 |  0.00
Modify  | 0.26259    | 0.26259    | 0.26259    |   0.0 |  0.19
Other   |            | 0.0304     |            |       |  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:  1.53688e+06 ave 1.53688e+06 max 1.53688e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536878
Ave neighs/atom = 192.10975
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 = 253.459375293436, Press = -0.185795178243702
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58432.98      -58432.98      -58695.356     -58695.356      253.76079      253.76079      45252.919      45252.919     -1336.5664     -1336.5664    
     33000  -58430.93      -58430.93      -58694.082     -58694.082      254.51074      254.51074      45225.752      45225.752      1327.5589      1327.5589    
Loop time of 138.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.528 hours/ns, 7.210 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.36     | 138.36     | 138.36     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050729   | 0.050729   | 0.050729   |   0.0 |  0.04
Output  | 9.1392e-05 | 9.1392e-05 | 9.1392e-05 |   0.0 |  0.00
Modify  | 0.26242    | 0.26242    | 0.26242    |   0.0 |  0.19
Other   |            | 0.03047    |            |       |  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:  1.53647e+06 ave 1.53647e+06 max 1.53647e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536466
Ave neighs/atom = 192.05825
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 = 253.406987044359, Press = 0.979325062122455
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58430.93      -58430.93      -58694.082     -58694.082      254.51074      254.51074      45225.752      45225.752      1327.5589      1327.5589    
     34000  -58434.587     -58434.587     -58697.319     -58697.319      254.10477      254.10477      45245.007      45245.007     -599.29125     -599.29125    
Loop time of 138.912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.587 hours/ns, 7.199 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.57     | 138.57     | 138.57     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051228   | 0.051228   | 0.051228   |   0.0 |  0.04
Output  | 9.8425e-05 | 9.8425e-05 | 9.8425e-05 |   0.0 |  0.00
Modify  | 0.26199    | 0.26199    | 0.26199    |   0.0 |  0.19
Other   |            | 0.03039    |            |       |  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:  1.53736e+06 ave 1.53736e+06 max 1.53736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537358
Ave neighs/atom = 192.16975
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 = 253.40082187639, Press = 2.0158609869085
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58434.587     -58434.587     -58697.319     -58697.319      254.10477      254.10477      45245.007      45245.007     -599.29125     -599.29125    
     35000  -58427.399     -58427.399     -58690.107     -58690.107      254.08193      254.08193      45255.22       45255.22      -1161.5879     -1161.5879    
Loop time of 138.489 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.469 hours/ns, 7.221 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.15     | 138.15     | 138.15     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050928   | 0.050928   | 0.050928   |   0.0 |  0.04
Output  | 9.4226e-05 | 9.4226e-05 | 9.4226e-05 |   0.0 |  0.00
Modify  | 0.26228    | 0.26228    | 0.26228    |   0.0 |  0.19
Other   |            | 0.03046    |            |       |  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:   1.5363e+06 ave  1.5363e+06 max  1.5363e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536298
Ave neighs/atom = 192.03725
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 = 253.394289024543, Press = -0.423416802096276
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58427.399     -58427.399     -58690.107     -58690.107      254.08193      254.08193      45255.22       45255.22      -1161.5879     -1161.5879    
     36000  -58430.34      -58430.34      -58690.925     -58690.925      252.02789      252.02789      45213.916      45213.916      2742.7391      2742.7391    
Loop time of 138.412 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.624 ns/day, 38.448 hours/ns, 7.225 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.07     | 138.07     | 138.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050878   | 0.050878   | 0.050878   |   0.0 |  0.04
Output  | 9.3225e-05 | 9.3225e-05 | 9.3225e-05 |   0.0 |  0.00
Modify  | 0.26211    | 0.26211    | 0.26211    |   0.0 |  0.19
Other   |            | 0.03054    |            |       |  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:  1.53672e+06 ave 1.53672e+06 max 1.53672e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536722
Ave neighs/atom = 192.09025
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 = 253.374284988029, Press = 1.06698951604363
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58430.34      -58430.34      -58690.925     -58690.925      252.02789      252.02789      45213.916      45213.916      2742.7391      2742.7391    
     37000  -58438.127     -58438.127     -58697.286     -58697.286      250.64842      250.64842      45251.05       45251.05      -1408.0098     -1408.0098    
Loop time of 139.076 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.632 hours/ns, 7.190 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.73     | 138.73     | 138.73     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050809   | 0.050809   | 0.050809   |   0.0 |  0.04
Output  | 9.1692e-05 | 9.1692e-05 | 9.1692e-05 |   0.0 |  0.00
Modify  | 0.26242    | 0.26242    | 0.26242    |   0.0 |  0.19
Other   |            | 0.03034    |            |       |  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:  1.53887e+06 ave 1.53887e+06 max 1.53887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538866
Ave neighs/atom = 192.35825
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 = 253.345994770115, Press = 2.37424935942437
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58438.127     -58438.127     -58697.286     -58697.286      250.64842      250.64842      45251.05       45251.05      -1408.0098     -1408.0098    
     38000  -58432.242     -58432.242     -58695.649     -58695.649      254.75791      254.75791      45253.598      45253.598     -1414.3587     -1414.3587    
Loop time of 138.905 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.585 hours/ns, 7.199 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.56     | 138.56     | 138.56     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050703   | 0.050703   | 0.050703   |   0.0 |  0.04
Output  | 0.0001818  | 0.0001818  | 0.0001818  |   0.0 |  0.00
Modify  | 0.26205    | 0.26205    | 0.26205    |   0.0 |  0.19
Other   |            | 0.03043    |            |       |  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:  1.53626e+06 ave 1.53626e+06 max 1.53626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536264
Ave neighs/atom = 192.033
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 = 253.300489134516, Press = -0.664544288934259
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58432.242     -58432.242     -58695.649     -58695.649      254.75791      254.75791      45253.598      45253.598     -1414.3587     -1414.3587    
     39000  -58437.327     -58437.327     -58698.839     -58698.839      252.92417      252.92417      45213.356      45213.356      2266.6935      2266.6935    
Loop time of 138.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.544 hours/ns, 7.207 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.42     | 138.42     | 138.42     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050847   | 0.050847   | 0.050847   |   0.0 |  0.04
Output  | 9.088e-05  | 9.088e-05  | 9.088e-05  |   0.0 |  0.00
Modify  | 0.26243    | 0.26243    | 0.26243    |   0.0 |  0.19
Other   |            | 0.03046    |            |       |  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:  1.53626e+06 ave 1.53626e+06 max 1.53626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536256
Ave neighs/atom = 192.032
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 = 253.289660609145, Press = 1.04218655896383
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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  -58437.327     -58437.327     -58698.839     -58698.839      252.92417      252.92417      45213.356      45213.356      2266.6935      2266.6935    
     40000  -58429.801     -58429.801     -58694.23      -58694.23       255.74608      255.74608      45251.729      45251.729     -1145.9032     -1145.9032    
Loop time of 138.703 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.623 ns/day, 38.529 hours/ns, 7.210 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.36     | 138.36     | 138.36     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051124   | 0.051124   | 0.051124   |   0.0 |  0.04
Output  | 9.2674e-05 | 9.2674e-05 | 9.2674e-05 |   0.0 |  0.00
Modify  | 0.2627     | 0.2627     | 0.2627     |   0.0 |  0.19
Other   |            | 0.03034    |            |       |  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:  1.53784e+06 ave 1.53784e+06 max 1.53784e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537836
Ave neighs/atom = 192.2295
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 = 253.257559985678, Press = 1.7289837876334
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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      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   
     40000  -58429.801     -58429.801     -58694.23      -58694.23       255.74608      255.74608      45251.729      45251.729     -1145.9032     -1145.9032    
     41000  -58430.573     -58430.573     -58696.198     -58696.198      256.90344      256.90344      45246.782      45246.782     -768.66322     -768.66322    
Loop time of 140.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.982 hours/ns, 7.126 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.99     | 139.99     | 139.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051142   | 0.051142   | 0.051142   |   0.0 |  0.04
Output  | 8.8075e-05 | 8.8075e-05 | 8.8075e-05 |   0.0 |  0.00
Modify  | 0.2634     | 0.2634     | 0.2634     |   0.0 |  0.19
Other   |            | 0.03077    |            |       |  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:  1.53651e+06 ave 1.53651e+06 max 1.53651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536506
Ave neighs/atom = 192.06325
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45239.535035842

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0