# 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 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.325 3.325 3.325
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.25 33.25 33.25)
  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 (33.25 33.25 33.25)
  create_atoms CPU = 0.002 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_NouranianTschoppGwaltney_2014_CH__MO_354152387712_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 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_354152387712_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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58615.539     -58615.539     -58960         -58960          333.15         333.15         36759.953      36759.953      10008.91       10008.91     
      1000  -58259.708     -58259.708     -58620.939     -58620.939      349.36878      349.36878      37440.26       37440.26      -1433.7579     -1433.7579    
Loop time of 50.6669 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.705 ns/day, 14.074 hours/ns, 19.737 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    | 50.319     | 50.319     | 50.319     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046442   | 0.046442   | 0.046442   |   0.0 |  0.09
Output  | 0.00024273 | 0.00024273 | 0.00024273 |   0.0 |  0.00
Modify  | 0.25891    | 0.25891    | 0.25891    |   0.0 |  0.51
Other   |            | 0.0424     |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:       976000 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58259.708     -58259.708     -58620.939     -58620.939      349.36878      349.36878      37440.26       37440.26      -1433.7579     -1433.7579    
      2000  -58290.381     -58290.381     -58631.649     -58631.649      330.06206      330.06206      37411.294      37411.294     -329.53904     -329.53904    
Loop time of 50.6467 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.706 ns/day, 14.069 hours/ns, 19.745 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    | 50.295     | 50.295     | 50.295     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042894   | 0.042894   | 0.042894   |   0.0 |  0.08
Output  | 0.00013341 | 0.00013341 | 0.00013341 |   0.0 |  0.00
Modify  | 0.26739    | 0.26739    | 0.26739    |   0.0 |  0.53
Other   |            | 0.04078    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9360 ave        9360 max        9360 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:       916520 ave      916520 max      916520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916520
Ave neighs/atom = 114.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58290.381     -58290.381     -58631.649     -58631.649      330.06206      330.06206      37411.294      37411.294     -329.53904     -329.53904    
      3000  -58282.161     -58282.161     -58627.84      -58627.84       334.32798      334.32798      37414.101      37414.101     -314.35539     -314.35539    
Loop time of 50.8048 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.701 ns/day, 14.112 hours/ns, 19.683 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    | 50.453     | 50.453     | 50.453     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043      | 0.043      | 0.043      |   0.0 |  0.08
Output  | 0.00020151 | 0.00020151 | 0.00020151 |   0.0 |  0.00
Modify  | 0.26679    | 0.26679    | 0.26679    |   0.0 |  0.53
Other   |            | 0.04217    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9470 ave        9470 max        9470 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:       917494 ave      917494 max      917494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917494
Ave neighs/atom = 114.68675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58282.161     -58282.161     -58627.84      -58627.84       334.32798      334.32798      37414.101      37414.101     -314.35539     -314.35539    
      4000  -58277.528     -58277.528     -58623.22      -58623.22       334.34036      334.34036      37412.368      37412.368      415.36067      415.36067    
Loop time of 50.4945 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.711 ns/day, 14.026 hours/ns, 19.804 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    | 50.158     | 50.158     | 50.158     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04138    | 0.04138    | 0.04138    |   0.0 |  0.08
Output  | 0.00013109 | 0.00013109 | 0.00013109 |   0.0 |  0.00
Modify  | 0.25778    | 0.25778    | 0.25778    |   0.0 |  0.51
Other   |            | 0.03722    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9424 ave        9424 max        9424 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:       918114 ave      918114 max      918114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918114
Ave neighs/atom = 114.76425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58277.528     -58277.528     -58623.22      -58623.22       334.34036      334.34036      37412.368      37412.368      415.36067      415.36067    
      5000  -58289.06      -58289.06      -58634.274     -58634.274      333.87905      333.87905      37386.312      37386.312      1844.6293      1844.6293    
Loop time of 50.8615 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.699 ns/day, 14.128 hours/ns, 19.661 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    | 50.509     | 50.509     | 50.509     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042417   | 0.042417   | 0.042417   |   0.0 |  0.08
Output  | 0.00024771 | 0.00024771 | 0.00024771 |   0.0 |  0.00
Modify  | 0.26743    | 0.26743    | 0.26743    |   0.0 |  0.53
Other   |            | 0.04207    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9433 ave        9433 max        9433 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:       917750 ave      917750 max      917750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917750
Ave neighs/atom = 114.71875
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 = 330.962987921568, Press = -453.528802912428
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58289.06      -58289.06      -58634.274     -58634.274      333.87905      333.87905      37386.312      37386.312      1844.6293      1844.6293    
      6000  -58275.729     -58275.729     -58628.223     -58628.223      340.91991      340.91991      37400.148      37400.148      927.56775      927.56775    
Loop time of 50.4711 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.712 ns/day, 14.020 hours/ns, 19.813 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.129     | 50.129     | 50.129     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040369   | 0.040369   | 0.040369   |   0.0 |  0.08
Output  | 9.7464e-05 | 9.7464e-05 | 9.7464e-05 |   0.0 |  0.00
Modify  | 0.26717    | 0.26717    | 0.26717    |   0.0 |  0.53
Other   |            | 0.03481    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9419 ave        9419 max        9419 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:       919300 ave      919300 max      919300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919300
Ave neighs/atom = 114.9125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.917280100638, Press = 105.672123858604
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58275.729     -58275.729     -58628.223     -58628.223      340.91991      340.91991      37400.148      37400.148      927.56775      927.56775    
      7000  -58286.954     -58286.954     -58624.21      -58624.21       326.18164      326.18164      37446.97       37446.97      -3394.0681     -3394.0681    
Loop time of 50.6962 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.704 ns/day, 14.082 hours/ns, 19.725 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    | 50.342     | 50.342     | 50.342     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042029   | 0.042029   | 0.042029   |   0.0 |  0.08
Output  | 9.3476e-05 | 9.3476e-05 | 9.3476e-05 |   0.0 |  0.00
Modify  | 0.27209    | 0.27209    | 0.27209    |   0.0 |  0.54
Other   |            | 0.03977    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9382 ave        9382 max        9382 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:       918140 ave      918140 max      918140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918140
Ave neighs/atom = 114.7675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.89873878504, Press = 1.53738240143207
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58286.954     -58286.954     -58624.21      -58624.21       326.18164      326.18164      37446.97       37446.97      -3394.0681     -3394.0681    
      8000  -58280.953     -58280.953     -58626.205     -58626.205      333.91467      333.91467      37414.687      37414.687     -315.97029     -315.97029    
Loop time of 50.6797 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.705 ns/day, 14.078 hours/ns, 19.732 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    | 50.328     | 50.328     | 50.328     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040763   | 0.040763   | 0.040763   |   0.0 |  0.08
Output  | 0.00010177 | 0.00010177 | 0.00010177 |   0.0 |  0.00
Modify  | 0.26989    | 0.26989    | 0.26989    |   0.0 |  0.53
Other   |            | 0.04118    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9383 ave        9383 max        9383 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:       916422 ave      916422 max      916422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916422
Ave neighs/atom = 114.55275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.124301011322, Press = -26.8233643322758
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58280.953     -58280.953     -58626.205     -58626.205      333.91467      333.91467      37414.687      37414.687     -315.97029     -315.97029    
      9000  -58279.783     -58279.783     -58626.337     -58626.337      335.1746       335.1746       37394.341      37394.341      1593.347       1593.347     
Loop time of 50.7835 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 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    | 50.426     | 50.426     | 50.426     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041435   | 0.041435   | 0.041435   |   0.0 |  0.08
Output  | 0.0001139  | 0.0001139  | 0.0001139  |   0.0 |  0.00
Modify  | 0.27454    | 0.27454    | 0.27454    |   0.0 |  0.54
Other   |            | 0.04145    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9362 ave        9362 max        9362 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:       918106 ave      918106 max      918106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918106
Ave neighs/atom = 114.76325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.011433202222, Press = -6.39175650699134
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58279.783     -58279.783     -58626.337     -58626.337      335.1746       335.1746       37394.341      37394.341      1593.347       1593.347     
     10000  -58287.817     -58287.817     -58629.013     -58629.013      329.9914       329.9914       37399.021      37399.021      1020.8833      1020.8833    
Loop time of 49.7937 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.832 hours/ns, 20.083 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    | 49.475     | 49.475     | 49.475     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038268   | 0.038268   | 0.038268   |   0.0 |  0.08
Output  | 0.00013417 | 0.00013417 | 0.00013417 |   0.0 |  0.00
Modify  | 0.25305    | 0.25305    | 0.25305    |   0.0 |  0.51
Other   |            | 0.02727    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9338 ave        9338 max        9338 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:       918762 ave      918762 max      918762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918762
Ave neighs/atom = 114.84525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.076573011077, Press = 8.47427366695247
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58287.817     -58287.817     -58629.013     -58629.013      329.9914       329.9914       37399.021      37399.021      1020.8833      1020.8833    
     11000  -58279.075     -58279.075     -58624.921     -58624.921      334.48962      334.48962      37447.672      37447.672     -3331.7        -3331.7       
Loop time of 49.7826 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.828 hours/ns, 20.087 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    | 49.464     | 49.464     | 49.464     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038489   | 0.038489   | 0.038489   |   0.0 |  0.08
Output  | 8.5692e-05 | 8.5692e-05 | 8.5692e-05 |   0.0 |  0.00
Modify  | 0.2527     | 0.2527     | 0.2527     |   0.0 |  0.51
Other   |            | 0.02701    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9375 ave        9375 max        9375 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:       917824 ave      917824 max      917824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917824
Ave neighs/atom = 114.728
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137013192834, Press = -0.503573338096468
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58279.075     -58279.075     -58624.921     -58624.921      334.48962      334.48962      37447.672      37447.672     -3331.7        -3331.7       
     12000  -58273.18      -58273.18      -58619.248     -58619.248      334.70437      334.70437      37429.345      37429.345     -646.68943     -646.68943    
Loop time of 49.8983 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 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    | 49.579     | 49.579     | 49.579     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038679   | 0.038679   | 0.038679   |   0.0 |  0.08
Output  | 8.7655e-05 | 8.7655e-05 | 8.7655e-05 |   0.0 |  0.00
Modify  | 0.25334    | 0.25334    | 0.25334    |   0.0 |  0.51
Other   |            | 0.02717    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9401 ave        9401 max        9401 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:       916416 ave      916416 max      916416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916416
Ave neighs/atom = 114.552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.166324352553, Press = -16.5075829092517
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58273.18      -58273.18      -58619.248     -58619.248      334.70437      334.70437      37429.345      37429.345     -646.68943     -646.68943    
     13000  -58283.806     -58283.806     -58627.025     -58627.025      331.94959      331.94959      37380.668      37380.668      3181.0051      3181.0051    
Loop time of 49.7898 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.831 hours/ns, 20.084 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    | 49.471     | 49.471     | 49.471     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038415   | 0.038415   | 0.038415   |   0.0 |  0.08
Output  | 8.8948e-05 | 8.8948e-05 | 8.8948e-05 |   0.0 |  0.00
Modify  | 0.25295    | 0.25295    | 0.25295    |   0.0 |  0.51
Other   |            | 0.02717    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9339 ave        9339 max        9339 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:       916652 ave      916652 max      916652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916652
Ave neighs/atom = 114.5815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.312093144788, Press = -1.32213062505389
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58283.806     -58283.806     -58627.025     -58627.025      331.94959      331.94959      37380.668      37380.668      3181.0051      3181.0051    
     14000  -58275.687     -58275.687     -58623.132     -58623.132      336.03603      336.03603      37423.693      37423.693     -163.96521     -163.96521    
Loop time of 49.8177 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.838 hours/ns, 20.073 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    | 49.499     | 49.499     | 49.499     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03868    | 0.03868    | 0.03868    |   0.0 |  0.08
Output  | 0.00016702 | 0.00016702 | 0.00016702 |   0.0 |  0.00
Modify  | 0.25287    | 0.25287    | 0.25287    |   0.0 |  0.51
Other   |            | 0.02744    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9367 ave        9367 max        9367 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:       918842 ave      918842 max      918842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918842
Ave neighs/atom = 114.85525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.463286012823, Press = 8.77920997732011
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58275.687     -58275.687     -58623.132     -58623.132      336.03603      336.03603      37423.693      37423.693     -163.96521     -163.96521    
     15000  -58285.257     -58285.257     -58628.478     -58628.478      331.95065      331.95065      37444.439      37444.439     -3309.5357     -3309.5357    
Loop time of 49.7622 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.823 hours/ns, 20.096 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    | 49.443     | 49.443     | 49.443     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038801   | 0.038801   | 0.038801   |   0.0 |  0.08
Output  | 5.5795e-05 | 5.5795e-05 | 5.5795e-05 |   0.0 |  0.00
Modify  | 0.25321    | 0.25321    | 0.25321    |   0.0 |  0.51
Other   |            | 0.02732    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9393 ave        9393 max        9393 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:       916740 ave      916740 max      916740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916740
Ave neighs/atom = 114.5925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.46141672321, Press = -4.49457134752332
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58285.257     -58285.257     -58628.478     -58628.478      331.95065      331.95065      37444.439      37444.439     -3309.5357     -3309.5357    
     16000  -58276.677     -58276.677     -58625.772     -58625.772      337.63228      337.63228      37414.142      37414.142      114.60193      114.60193    
Loop time of 49.7531 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.737 ns/day, 13.820 hours/ns, 20.099 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    | 49.432     | 49.432     | 49.432     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039245   | 0.039245   | 0.039245   |   0.0 |  0.08
Output  | 8.9509e-05 | 8.9509e-05 | 8.9509e-05 |   0.0 |  0.00
Modify  | 0.25405    | 0.25405    | 0.25405    |   0.0 |  0.51
Other   |            | 0.02742    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9427 ave        9427 max        9427 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:       916592 ave      916592 max      916592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916592
Ave neighs/atom = 114.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.505943106516, Press = -9.09382499984172
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58276.677     -58276.677     -58625.772     -58625.772      337.63228      337.63228      37414.142      37414.142      114.60193      114.60193    
     17000  -58281.764     -58281.764     -58630.575     -58630.575      337.35637      337.35637      37390.389      37390.389      1560.8159      1560.8159    
Loop time of 49.768 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.824 hours/ns, 20.093 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    | 49.449     | 49.449     | 49.449     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038874   | 0.038874   | 0.038874   |   0.0 |  0.08
Output  | 5.5414e-05 | 5.5414e-05 | 5.5414e-05 |   0.0 |  0.00
Modify  | 0.2532     | 0.2532     | 0.2532     |   0.0 |  0.51
Other   |            | 0.0273     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9475 ave        9475 max        9475 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:       917502 ave      917502 max      917502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917502
Ave neighs/atom = 114.68775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.510833052274, Press = 0.494787701556798
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58281.764     -58281.764     -58630.575     -58630.575      337.35637      337.35637      37390.389      37390.389      1560.8159      1560.8159    
     18000  -58283.519     -58283.519     -58626.761     -58626.761      331.9709       331.9709       37414.994      37414.994     -233.9544      -233.9544     
Loop time of 49.8441 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.846 hours/ns, 20.063 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    | 49.524     | 49.524     | 49.524     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038934   | 0.038934   | 0.038934   |   0.0 |  0.08
Output  | 8.9409e-05 | 8.9409e-05 | 8.9409e-05 |   0.0 |  0.00
Modify  | 0.25372    | 0.25372    | 0.25372    |   0.0 |  0.51
Other   |            | 0.02758    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9459 ave        9459 max        9459 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:       918746 ave      918746 max      918746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918746
Ave neighs/atom = 114.84325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.497738394365, Press = 2.42806244351785
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58283.519     -58283.519     -58626.761     -58626.761      331.9709       331.9709       37414.994      37414.994     -233.9544      -233.9544     
     19000  -58280.166     -58280.166     -58626.498     -58626.498      334.95929      334.95929      37436.787      37436.787     -2137.4039     -2137.4039    
Loop time of 49.8191 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.839 hours/ns, 20.073 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    | 49.5       | 49.5       | 49.5       |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038969   | 0.038969   | 0.038969   |   0.0 |  0.08
Output  | 8.8788e-05 | 8.8788e-05 | 8.8788e-05 |   0.0 |  0.00
Modify  | 0.2534     | 0.2534     | 0.2534     |   0.0 |  0.51
Other   |            | 0.02715    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9446 ave        9446 max        9446 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:       917708 ave      917708 max      917708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917708
Ave neighs/atom = 114.7135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.366579804573, Press = -3.33785027390959
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58280.166     -58280.166     -58626.498     -58626.498      334.95929      334.95929      37436.787      37436.787     -2137.4039     -2137.4039    
     20000  -58284.545     -58284.545     -58629.573     -58629.573      333.69828      333.69828      37405.728      37405.728      266.27462      266.27462    
Loop time of 49.8426 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.845 hours/ns, 20.063 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    | 49.522     | 49.522     | 49.522     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038712   | 0.038712   | 0.038712   |   0.0 |  0.08
Output  | 9.0391e-05 | 9.0391e-05 | 9.0391e-05 |   0.0 |  0.00
Modify  | 0.25372    | 0.25372    | 0.25372    |   0.0 |  0.51
Other   |            | 0.02763    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9383 ave        9383 max        9383 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:       916716 ave      916716 max      916716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916716
Ave neighs/atom = 114.5895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.36671015958, Press = -7.00694333616426
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58284.545     -58284.545     -58629.573     -58629.573      333.69828      333.69828      37405.728      37405.728      266.27462      266.27462    
     21000  -58278.751     -58278.751     -58625.548     -58625.548      335.40929      335.40929      37389.387      37389.387      2379.0579      2379.0579    
Loop time of 49.8388 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.844 hours/ns, 20.065 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    | 49.52      | 49.52      | 49.52      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038698   | 0.038698   | 0.038698   |   0.0 |  0.08
Output  | 5.7298e-05 | 5.7298e-05 | 5.7298e-05 |   0.0 |  0.00
Modify  | 0.253      | 0.253      | 0.253      |   0.0 |  0.51
Other   |            | 0.02699    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9381 ave        9381 max        9381 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:       917816 ave      917816 max      917816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917816
Ave neighs/atom = 114.727
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.45038442332, Press = -0.0129682437109641
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58278.751     -58278.751     -58625.548     -58625.548      335.40929      335.40929      37389.387      37389.387      2379.0579      2379.0579    
     22000  -58277.972     -58277.972     -58624.858     -58624.858      335.49576      335.49576      37437.673      37437.673     -1938.3265     -1938.3265    
Loop time of 49.8586 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.850 hours/ns, 20.057 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    | 49.539     | 49.539     | 49.539     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038955   | 0.038955   | 0.038955   |   0.0 |  0.08
Output  | 8.7535e-05 | 8.7535e-05 | 8.7535e-05 |   0.0 |  0.00
Modify  | 0.25274    | 0.25274    | 0.25274    |   0.0 |  0.51
Other   |            | 0.02734    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9421 ave        9421 max        9421 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:       918416 ave      918416 max      918416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918416
Ave neighs/atom = 114.802
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.439523957012, Press = 3.66932168757258
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58277.972     -58277.972     -58624.858     -58624.858      335.49576      335.49576      37437.673      37437.673     -1938.3265     -1938.3265    
     23000  -58287.896     -58287.896     -58626.653     -58626.653      327.63323      327.63323      37443.247      37443.247     -3264.3818     -3264.3818    
Loop time of 49.7683 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.825 hours/ns, 20.093 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    | 49.449     | 49.449     | 49.449     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038618   | 0.038618   | 0.038618   |   0.0 |  0.08
Output  | 8.5201e-05 | 8.5201e-05 | 8.5201e-05 |   0.0 |  0.00
Modify  | 0.2536     | 0.2536     | 0.2536     |   0.0 |  0.51
Other   |            | 0.02727    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9395 ave        9395 max        9395 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:       916520 ave      916520 max      916520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916520
Ave neighs/atom = 114.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.442892493349, Press = -5.38921952005993
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58287.896     -58287.896     -58626.653     -58626.653      327.63323      327.63323      37443.247      37443.247     -3264.3818     -3264.3818    
     24000  -58277.788     -58277.788     -58623.979     -58623.979      334.82302      334.82302      37390.692      37390.692      2204.2359      2204.2359    
Loop time of 49.7816 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.828 hours/ns, 20.088 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    | 49.462     | 49.462     | 49.462     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03807    | 0.03807    | 0.03807    |   0.0 |  0.08
Output  | 8.8167e-05 | 8.8167e-05 | 8.8167e-05 |   0.0 |  0.00
Modify  | 0.25375    | 0.25375    | 0.25375    |   0.0 |  0.51
Other   |            | 0.02748    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9358 ave        9358 max        9358 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:       916438 ave      916438 max      916438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916438
Ave neighs/atom = 114.55475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.428857030971, Press = -5.37234682053144
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58277.788     -58277.788     -58623.979     -58623.979      334.82302      334.82302      37390.692      37390.692      2204.2359      2204.2359    
     25000  -58284.647     -58284.647     -58629.765     -58629.765      333.78582      333.78582      37394.612      37394.612      1566.8868      1566.8868    
Loop time of 49.8414 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.845 hours/ns, 20.064 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    | 49.522     | 49.522     | 49.522     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038135   | 0.038135   | 0.038135   |   0.0 |  0.08
Output  | 8.7134e-05 | 8.7134e-05 | 8.7134e-05 |   0.0 |  0.00
Modify  | 0.25372    | 0.25372    | 0.25372    |   0.0 |  0.51
Other   |            | 0.0274     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9358 ave        9358 max        9358 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:       917850 ave      917850 max      917850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917850
Ave neighs/atom = 114.73125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.420695123401, Press = -0.0780632870642736
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58284.647     -58284.647     -58629.765     -58629.765      333.78582      333.78582      37394.612      37394.612      1566.8868      1566.8868    
     26000  -58280.307     -58280.307     -58624.699     -58624.699      333.08262      333.08262      37416.125      37416.125     -275.23081     -275.23081    
Loop time of 49.8427 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.845 hours/ns, 20.063 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    | 49.523     | 49.523     | 49.523     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038624   | 0.038624   | 0.038624   |   0.0 |  0.08
Output  | 8.5851e-05 | 8.5851e-05 | 8.5851e-05 |   0.0 |  0.00
Modify  | 0.25378    | 0.25378    | 0.25378    |   0.0 |  0.51
Other   |            | 0.02736    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9394 ave        9394 max        9394 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:       918088 ave      918088 max      918088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918088
Ave neighs/atom = 114.761
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.49155856783, Press = -1.14995580176453
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58280.307     -58280.307     -58624.699     -58624.699      333.08262      333.08262      37416.125      37416.125     -275.23081     -275.23081    
     27000  -58279.294     -58279.294     -58623.738     -58623.738      333.13374      333.13374      37420.771      37420.771     -766.39426     -766.39426    
Loop time of 49.8078 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.836 hours/ns, 20.077 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    | 49.489     | 49.489     | 49.489     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038048   | 0.038048   | 0.038048   |   0.0 |  0.08
Output  | 5.7288e-05 | 5.7288e-05 | 5.7288e-05 |   0.0 |  0.00
Modify  | 0.25396    | 0.25396    | 0.25396    |   0.0 |  0.51
Other   |            | 0.027      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9371 ave        9371 max        9371 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:       917552 ave      917552 max      917552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917552
Ave neighs/atom = 114.694
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.487920442862, Press = -0.996191135384034
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58279.294     -58279.294     -58623.738     -58623.738      333.13374      333.13374      37420.771      37420.771     -766.39426     -766.39426    
     28000  -58281.825     -58281.825     -58622.845     -58622.845      329.82185      329.82185      37434.072      37434.072     -1602.3997     -1602.3997    
Loop time of 49.8367 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.844 hours/ns, 20.066 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    | 49.516     | 49.516     | 49.516     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038092   | 0.038092   | 0.038092   |   0.0 |  0.08
Output  | 9.6392e-05 | 9.6392e-05 | 9.6392e-05 |   0.0 |  0.00
Modify  | 0.25455    | 0.25455    | 0.25455    |   0.0 |  0.51
Other   |            | 0.02752    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9334 ave        9334 max        9334 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:       917070 ave      917070 max      917070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917070
Ave neighs/atom = 114.63375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.531735551501, Press = -3.44834846301513
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58281.825     -58281.825     -58622.845     -58622.845      329.82185      329.82185      37434.072      37434.072     -1602.3997     -1602.3997    
     29000  -58282.894     -58282.894     -58631.055     -58631.055      336.72787      336.72787      37378.055      37378.055      3185.228       3185.228     
Loop time of 49.8234 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.840 hours/ns, 20.071 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    | 49.503     | 49.503     | 49.503     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038408   | 0.038408   | 0.038408   |   0.0 |  0.08
Output  | 8.8037e-05 | 8.8037e-05 | 8.8037e-05 |   0.0 |  0.00
Modify  | 0.25417    | 0.25417    | 0.25417    |   0.0 |  0.51
Other   |            | 0.02753    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9383 ave        9383 max        9383 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:       916356 ave      916356 max      916356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916356
Ave neighs/atom = 114.5445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.503550661938, Press = -3.77486584735708
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58282.894     -58282.894     -58631.055     -58631.055      336.72787      336.72787      37378.055      37378.055      3185.228       3185.228     
     30000  -58277.322     -58277.322     -58624.774     -58624.774      336.0428       336.0428       37397.415      37397.415      1677.3208      1677.3208    
Loop time of 49.8352 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 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    | 49.515     | 49.515     | 49.515     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038811   | 0.038811   | 0.038811   |   0.0 |  0.08
Output  | 8.8908e-05 | 8.8908e-05 | 8.8908e-05 |   0.0 |  0.00
Modify  | 0.25427    | 0.25427    | 0.25427    |   0.0 |  0.51
Other   |            | 0.02738    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9441 ave        9441 max        9441 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:       918800 ave      918800 max      918800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918800
Ave neighs/atom = 114.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.552752056398, Press = 2.29121053378588
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58277.322     -58277.322     -58624.774     -58624.774      336.0428       336.0428       37397.415      37397.415      1677.3208      1677.3208    
     31000  -58278.767     -58278.767     -58627.348     -58627.348      337.13425      337.13425      37432.119      37432.119     -1268.9918     -1268.9918    
Loop time of 49.8533 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.848 hours/ns, 20.059 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    | 49.534     | 49.534     | 49.534     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037961   | 0.037961   | 0.037961   |   0.0 |  0.08
Output  | 9.1303e-05 | 9.1303e-05 | 9.1303e-05 |   0.0 |  0.00
Modify  | 0.25434    | 0.25434    | 0.25434    |   0.0 |  0.51
Other   |            | 0.02736    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9386 ave        9386 max        9386 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:       917826 ave      917826 max      917826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917826
Ave neighs/atom = 114.72825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.533409350179, Press = -0.181198883258347
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58278.767     -58278.767     -58627.348     -58627.348      337.13425      337.13425      37432.119      37432.119     -1268.9918     -1268.9918    
     32000  -58286.632     -58286.632     -58631.487     -58631.487      333.53161      333.53161      37421.739      37421.739     -1382.726      -1382.726     
Loop time of 49.8666 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.852 hours/ns, 20.054 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    | 49.547     | 49.547     | 49.547     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038443   | 0.038443   | 0.038443   |   0.0 |  0.08
Output  | 8.5261e-05 | 8.5261e-05 | 8.5261e-05 |   0.0 |  0.00
Modify  | 0.25395    | 0.25395    | 0.25395    |   0.0 |  0.51
Other   |            | 0.02747    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9438 ave        9438 max        9438 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:       916374 ave      916374 max      916374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916374
Ave neighs/atom = 114.54675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.518523711976, Press = -2.98474307498757
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58286.632     -58286.632     -58631.487     -58631.487      333.53161      333.53161      37421.739      37421.739     -1382.726      -1382.726     
     33000  -58280.53      -58280.53      -58625.008     -58625.008      333.16599      333.16599      37398.975      37398.975      1652.2736      1652.2736    
Loop time of 49.8272 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 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    | 49.507     | 49.507     | 49.507     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038607   | 0.038607   | 0.038607   |   0.0 |  0.08
Output  | 5.6837e-05 | 5.6837e-05 | 5.6837e-05 |   0.0 |  0.00
Modify  | 0.25359    | 0.25359    | 0.25359    |   0.0 |  0.51
Other   |            | 0.02751    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9397 ave        9397 max        9397 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:       917272 ave      917272 max      917272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917272
Ave neighs/atom = 114.659
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.464750705193, Press = -1.90399336610166
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58280.53      -58280.53      -58625.008     -58625.008      333.16599      333.16599      37398.975      37398.975      1652.2736      1652.2736    
     34000  -58289.775     -58289.775     -58628.538     -58628.538      327.63876      327.63876      37402.521      37402.521      484.94475      484.94475    
Loop time of 49.8168 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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    | 49.497     | 49.497     | 49.497     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038329   | 0.038329   | 0.038329   |   0.0 |  0.08
Output  | 8.7245e-05 | 8.7245e-05 | 8.7245e-05 |   0.0 |  0.00
Modify  | 0.25397    | 0.25397    | 0.25397    |   0.0 |  0.51
Other   |            | 0.0274     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9420 ave        9420 max        9420 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:       917722 ave      917722 max      917722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917722
Ave neighs/atom = 114.71525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.404263710435, Press = 0.590706497317488
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58289.775     -58289.775     -58628.538     -58628.538      327.63876      327.63876      37402.521      37402.521      484.94475      484.94475    
     35000  -58286.809     -58286.809     -58626.213     -58626.213      328.25857      328.25857      37405.536      37405.536      1079.756       1079.756     
Loop time of 49.8212 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 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    | 49.501     | 49.501     | 49.501     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038918   | 0.038918   | 0.038918   |   0.0 |  0.08
Output  | 8.8347e-05 | 8.8347e-05 | 8.8347e-05 |   0.0 |  0.00
Modify  | 0.25375    | 0.25375    | 0.25375    |   0.0 |  0.51
Other   |            | 0.02729    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9428 ave        9428 max        9428 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:       917770 ave      917770 max      917770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917770
Ave neighs/atom = 114.72125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.401825949794, Press = -1.23755348354511
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58286.809     -58286.809     -58626.213     -58626.213      328.25857      328.25857      37405.536      37405.536      1079.756       1079.756     
     36000  -58278.015     -58278.015     -58628.371     -58628.371      338.85132      338.85132      37420.929      37420.929     -501.98804     -501.98804    
Loop time of 49.8206 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 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    | 49.5       | 49.5       | 49.5       |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038882   | 0.038882   | 0.038882   |   0.0 |  0.08
Output  | 8.9308e-05 | 8.9308e-05 | 8.9308e-05 |   0.0 |  0.00
Modify  | 0.25374    | 0.25374    | 0.25374    |   0.0 |  0.51
Other   |            | 0.02745    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9406 ave        9406 max        9406 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:       916908 ave      916908 max      916908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916908
Ave neighs/atom = 114.6135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.411173973358, Press = -0.249937333388237
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58278.015     -58278.015     -58628.371     -58628.371      338.85132      338.85132      37420.929      37420.929     -501.98804     -501.98804    
     37000  -58283.787     -58283.787     -58629.053     -58629.053      333.9292       333.9292       37436.642      37436.642     -2234.907      -2234.907     
Loop time of 49.7785 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 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    | 49.458     | 49.458     | 49.458     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038733   | 0.038733   | 0.038733   |   0.0 |  0.08
Output  | 8.8517e-05 | 8.8517e-05 | 8.8517e-05 |   0.0 |  0.00
Modify  | 0.25409    | 0.25409    | 0.25409    |   0.0 |  0.51
Other   |            | 0.02738    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9443 ave        9443 max        9443 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:       917048 ave      917048 max      917048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917048
Ave neighs/atom = 114.631
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.402630805054, Press = -3.07170771999454
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58283.787     -58283.787     -58629.053     -58629.053      333.9292       333.9292       37436.642      37436.642     -2234.907      -2234.907     
     38000  -58283.349     -58283.349     -58627.44      -58627.44       332.79222      332.79222      37374.203      37374.203      3724.8878      3724.8878    
Loop time of 49.8654 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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    | 49.545     | 49.545     | 49.545     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038587   | 0.038587   | 0.038587   |   0.0 |  0.08
Output  | 8.7625e-05 | 8.7625e-05 | 8.7625e-05 |   0.0 |  0.00
Modify  | 0.25438    | 0.25438    | 0.25438    |   0.0 |  0.51
Other   |            | 0.02734    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9444 ave        9444 max        9444 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:       916368 ave      916368 max      916368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916368
Ave neighs/atom = 114.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.405057270764, Press = -3.4020225621648
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58283.349     -58283.349     -58627.44      -58627.44       332.79222      332.79222      37374.203      37374.203      3724.8878      3724.8878    
     39000  -58274.407     -58274.407     -58625.979     -58625.979      340.02773      340.02773      37406.078      37406.078      1355.7059      1355.7059    
Loop time of 49.8646 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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    | 49.545     | 49.545     | 49.545     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038328   | 0.038328   | 0.038328   |   0.0 |  0.08
Output  | 5.7379e-05 | 5.7379e-05 | 5.7379e-05 |   0.0 |  0.00
Modify  | 0.25387    | 0.25387    | 0.25387    |   0.0 |  0.51
Other   |            | 0.0272     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9384 ave        9384 max        9384 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:       918768 ave      918768 max      918768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918768
Ave neighs/atom = 114.846
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.419061863691, Press = 1.78426765026155
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58274.407     -58274.407     -58625.979     -58625.979      340.02773      340.02773      37406.078      37406.078      1355.7059      1355.7059    
     40000  -58284.526     -58284.526     -58627.3       -58627.3        331.51762      331.51762      37428.255      37428.255     -1460.6211     -1460.6211    
Loop time of 49.8925 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.732 ns/day, 13.859 hours/ns, 20.043 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    | 49.573     | 49.573     | 49.573     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038388   | 0.038388   | 0.038388   |   0.0 |  0.08
Output  | 8.9308e-05 | 8.9308e-05 | 8.9308e-05 |   0.0 |  0.00
Modify  | 0.25356    | 0.25356    | 0.25356    |   0.0 |  0.51
Other   |            | 0.02716    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9381 ave        9381 max        9381 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:       917168 ave      917168 max      917168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917168
Ave neighs/atom = 114.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.446260723242, Press = -0.636320241303989
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -58284.526     -58284.526     -58627.3       -58627.3        331.51762      331.51762      37428.255      37428.255     -1460.6211     -1460.6211    
     41000  -58283.706     -58283.706     -58625.188     -58625.188      330.26883      330.26883      37412.459      37412.459      489.70665      489.70665    
Loop time of 49.7973 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.833 hours/ns, 20.081 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    | 49.477     | 49.477     | 49.477     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038822   | 0.038822   | 0.038822   |   0.0 |  0.08
Output  | 8.9469e-05 | 8.9469e-05 | 8.9469e-05 |   0.0 |  0.00
Modify  | 0.25373    | 0.25373    | 0.25373    |   0.0 |  0.51
Other   |            | 0.02722    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9371 ave        9371 max        9371 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:       917236 ave      917236 max      917236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917236
Ave neighs/atom = 114.6545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.470842203543, Press = -2.10465237331188
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58283.706     -58283.706     -58625.188     -58625.188      330.26883      330.26883      37412.459      37412.459      489.70665      489.70665    
     42000  -58284.54      -58284.54      -58625.473     -58625.473      329.73791      329.73791      37407.557      37407.557      540.30446      540.30446    
Loop time of 49.8985 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 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    | 49.579     | 49.579     | 49.579     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03858    | 0.03858    | 0.03858    |   0.0 |  0.08
Output  | 8.2827e-05 | 8.2827e-05 | 8.2827e-05 |   0.0 |  0.00
Modify  | 0.25408    | 0.25408    | 0.25408    |   0.0 |  0.51
Other   |            | 0.0267     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9374 ave        9374 max        9374 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:       917314 ave      917314 max      917314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917314
Ave neighs/atom = 114.66425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.460034330333, Press = -0.729340682289804
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58284.54      -58284.54      -58625.473     -58625.473      329.73791      329.73791      37407.557      37407.557      540.30446      540.30446    
     43000  -58283.044     -58283.044     -58626.79      -58626.79       332.45787      332.45787      37410.911      37410.911      261.28175      261.28175    
Loop time of 49.8691 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.853 hours/ns, 20.053 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    | 49.549     | 49.549     | 49.549     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038561   | 0.038561   | 0.038561   |   0.0 |  0.08
Output  | 9.0069e-05 | 9.0069e-05 | 9.0069e-05 |   0.0 |  0.00
Modify  | 0.25458    | 0.25458    | 0.25458    |   0.0 |  0.51
Other   |            | 0.02715    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9410 ave        9410 max        9410 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:       918058 ave      918058 max      918058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918058
Ave neighs/atom = 114.75725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.455106245031, Press = -0.15957151239029
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58283.044     -58283.044     -58626.79      -58626.79       332.45787      332.45787      37410.911      37410.911      261.28175      261.28175    
     44000  -58283.57      -58283.57      -58625.07      -58625.07       330.28621      330.28621      37412.548      37412.548      406.63355      406.63355    
Loop time of 49.8624 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.851 hours/ns, 20.055 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    | 49.544     | 49.544     | 49.544     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038773   | 0.038773   | 0.038773   |   0.0 |  0.08
Output  | 8.3187e-05 | 8.3187e-05 | 8.3187e-05 |   0.0 |  0.00
Modify  | 0.25306    | 0.25306    | 0.25306    |   0.0 |  0.51
Other   |            | 0.02692    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9418 ave        9418 max        9418 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:       917444 ave      917444 max      917444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917444
Ave neighs/atom = 114.6805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.429695345772, Press = -1.21676418622776
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -58283.57      -58283.57      -58625.07      -58625.07       330.28621      330.28621      37412.548      37412.548      406.63355      406.63355    
     45000  -58280.268     -58280.268     -58626.483     -58626.483      334.84651      334.84651      37409.188      37409.188      854.71732      854.71732    
Loop time of 49.8651 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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    | 49.546     | 49.546     | 49.546     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038339   | 0.038339   | 0.038339   |   0.0 |  0.08
Output  | 5.831e-05  | 5.831e-05  | 5.831e-05  |   0.0 |  0.00
Modify  | 0.25357    | 0.25357    | 0.25357    |   0.0 |  0.51
Other   |            | 0.02706    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9381 ave        9381 max        9381 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:       917486 ave      917486 max      917486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917486
Ave neighs/atom = 114.68575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.437899002649, Press = -0.806444546148235
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -58280.268     -58280.268     -58626.483     -58626.483      334.84651      334.84651      37409.188      37409.188      854.71732      854.71732    
     46000  -58273.476     -58273.476     -58622.165     -58622.165      337.23938      337.23938      37436.386      37436.386     -1432.9471     -1432.9471    
Loop time of 49.8496 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.847 hours/ns, 20.060 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    | 49.531     | 49.531     | 49.531     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038335   | 0.038335   | 0.038335   |   0.0 |  0.08
Output  | 8.5923e-05 | 8.5923e-05 | 8.5923e-05 |   0.0 |  0.00
Modify  | 0.25351    | 0.25351    | 0.25351    |   0.0 |  0.51
Other   |            | 0.02686    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9404 ave        9404 max        9404 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:       917790 ave      917790 max      917790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917790
Ave neighs/atom = 114.72375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.436189623714, Press = 0.0373731705015174
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -58273.476     -58273.476     -58622.165     -58622.165      337.23938      337.23938      37436.386      37436.386     -1432.9471     -1432.9471    
     47000  -58284.065     -58284.065     -58627.095     -58627.095      331.76619      331.76619      37425.219      37425.219     -941.5836      -941.5836     
Loop time of 49.8096 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.836 hours/ns, 20.076 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    | 49.49      | 49.49      | 49.49      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038594   | 0.038594   | 0.038594   |   0.0 |  0.08
Output  | 8.7244e-05 | 8.7244e-05 | 8.7244e-05 |   0.0 |  0.00
Modify  | 0.25354    | 0.25354    | 0.25354    |   0.0 |  0.51
Other   |            | 0.0271     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9371 ave        9371 max        9371 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:       916592 ave      916592 max      916592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916592
Ave neighs/atom = 114.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.45503784423, Press = -3.23992293710964
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -58284.065     -58284.065     -58627.095     -58627.095      331.76619      331.76619      37425.219      37425.219     -941.5836      -941.5836     
     48000  -58269.774     -58269.774     -58626.409     -58626.409      344.92419      344.92419      37383.576      37383.576      3308.5294      3308.5294    
Loop time of 49.8354 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 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    | 49.516     | 49.516     | 49.516     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038219   | 0.038219   | 0.038219   |   0.0 |  0.08
Output  | 8.9018e-05 | 8.9018e-05 | 8.9018e-05 |   0.0 |  0.00
Modify  | 0.25426    | 0.25426    | 0.25426    |   0.0 |  0.51
Other   |            | 0.02725    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9367 ave        9367 max        9367 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:       917186 ave      917186 max      917186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917186
Ave neighs/atom = 114.64825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.487369790368, Press = -1.53760852401755
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -58269.774     -58269.774     -58626.409     -58626.409      344.92419      344.92419      37383.576      37383.576      3308.5294      3308.5294    
     49000  -58283.908     -58283.908     -58623.895     -58623.895      328.82216      328.82216      37414.459      37414.459      316.5274       316.5274     
Loop time of 49.8549 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 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    | 49.536     | 49.536     | 49.536     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03858    | 0.03858    | 0.03858    |   0.0 |  0.08
Output  | 8.7245e-05 | 8.7245e-05 | 8.7245e-05 |   0.0 |  0.00
Modify  | 0.2534     | 0.2534     | 0.2534     |   0.0 |  0.51
Other   |            | 0.02703    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9457 ave        9457 max        9457 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:       918552 ave      918552 max      918552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918552
Ave neighs/atom = 114.819
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.489382645432, Press = 0.781037070103488
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -58283.908     -58283.908     -58623.895     -58623.895      328.82216      328.82216      37414.459      37414.459      316.5274       316.5274     
     50000  -58285.219     -58285.219     -58628.246     -58628.246      331.76362      331.76362      37421.898      37421.898     -1151.9683     -1151.9683    
Loop time of 49.8544 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.848 hours/ns, 20.058 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    | 49.536     | 49.536     | 49.536     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038318   | 0.038318   | 0.038318   |   0.0 |  0.08
Output  | 5.6717e-05 | 5.6717e-05 | 5.6717e-05 |   0.0 |  0.00
Modify  | 0.25349    | 0.25349    | 0.25349    |   0.0 |  0.51
Other   |            | 0.0269     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9401 ave        9401 max        9401 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:       917154 ave      917154 max      917154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917154
Ave neighs/atom = 114.64425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.486102034835, Press = -1.03652687693943
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -58285.219     -58285.219     -58628.246     -58628.246      331.76362      331.76362      37421.898      37421.898     -1151.9683     -1151.9683    
     51000  -58283.433     -58283.433     -58626.399     -58626.399      331.70359      331.70359      37405.528      37405.528      340.64912      340.64912    
Loop time of 49.8792 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.732 ns/day, 13.855 hours/ns, 20.048 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    | 49.56      | 49.56      | 49.56      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038237   | 0.038237   | 0.038237   |   0.0 |  0.08
Output  | 8.7365e-05 | 8.7365e-05 | 8.7365e-05 |   0.0 |  0.00
Modify  | 0.25351    | 0.25351    | 0.25351    |   0.0 |  0.51
Other   |            | 0.02735    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9386 ave        9386 max        9386 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:       917360 ave      917360 max      917360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917360
Ave neighs/atom = 114.67
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.446789427853, Press = -1.38225312126376
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -58283.433     -58283.433     -58626.399     -58626.399      331.70359      331.70359      37405.528      37405.528      340.64912      340.64912    
     52000  -58283.158     -58283.158     -58628.117     -58628.117      333.63215      333.63215      37398.881      37398.881      1127.437       1127.437     
Loop time of 49.9071 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.731 ns/day, 13.863 hours/ns, 20.037 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    | 49.589     | 49.589     | 49.589     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038374   | 0.038374   | 0.038374   |   0.0 |  0.08
Output  | 8.6594e-05 | 8.6594e-05 | 8.6594e-05 |   0.0 |  0.00
Modify  | 0.25306    | 0.25306    | 0.25306    |   0.0 |  0.51
Other   |            | 0.02694    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9433 ave        9433 max        9433 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:       918284 ave      918284 max      918284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918284
Ave neighs/atom = 114.7855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.448665772123, Press = -0.149443736353034
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -58283.158     -58283.158     -58628.117     -58628.117      333.63215      333.63215      37398.881      37398.881      1127.437       1127.437     
     53000  -58272.861     -58272.861     -58621.299     -58621.299      336.99621      336.99621      37446.972      37446.972     -2614.3308     -2614.3308    
Loop time of 49.8943 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.732 ns/day, 13.860 hours/ns, 20.042 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    | 49.575     | 49.575     | 49.575     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038661   | 0.038661   | 0.038661   |   0.0 |  0.08
Output  | 8.8968e-05 | 8.8968e-05 | 8.8968e-05 |   0.0 |  0.00
Modify  | 0.2537     | 0.2537     | 0.2537     |   0.0 |  0.51
Other   |            | 0.02698    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9370 ave        9370 max        9370 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:       918082 ave      918082 max      918082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918082
Ave neighs/atom = 114.76025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.463581393864, Press = -0.0260763258878231
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -58272.861     -58272.861     -58621.299     -58621.299      336.99621      336.99621      37446.972      37446.972     -2614.3308     -2614.3308    
     54000  -58284.414     -58284.414     -58626.658     -58626.658      331.00591      331.00591      37426.579      37426.579     -1723.824      -1723.824     
Loop time of 49.7917 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.831 hours/ns, 20.084 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    | 49.474     | 49.474     | 49.474     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037934   | 0.037934   | 0.037934   |   0.0 |  0.08
Output  | 8.5291e-05 | 8.5291e-05 | 8.5291e-05 |   0.0 |  0.00
Modify  | 0.25315    | 0.25315    | 0.25315    |   0.0 |  0.51
Other   |            | 0.02692    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9396 ave        9396 max        9396 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:       916622 ave      916622 max      916622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916622
Ave neighs/atom = 114.57775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.472400394955, Press = -2.98662983911098
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -58284.414     -58284.414     -58626.658     -58626.658      331.00591      331.00591      37426.579      37426.579     -1723.824      -1723.824     
     55000  -58274.092     -58274.092     -58620.522     -58620.522      335.0551       335.0551       37390.316      37390.316      3207.9081      3207.9081    
Loop time of 49.8649 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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    | 49.546     | 49.546     | 49.546     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038579   | 0.038579   | 0.038579   |   0.0 |  0.08
Output  | 8.501e-05  | 8.501e-05  | 8.501e-05  |   0.0 |  0.00
Modify  | 0.25305    | 0.25305    | 0.25305    |   0.0 |  0.51
Other   |            | 0.02671    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9421 ave        9421 max        9421 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:       917340 ave      917340 max      917340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917340
Ave neighs/atom = 114.6675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.493002842687, Press = -1.10870339754971
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -58274.092     -58274.092     -58620.522     -58620.522      335.0551       335.0551       37390.316      37390.316      3207.9081      3207.9081    
     56000  -58282.721     -58282.721     -58624.336     -58624.336      330.39783      330.39783      37407.716      37407.716      862.21655      862.21655    
Loop time of 49.8548 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 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    | 49.536     | 49.536     | 49.536     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038474   | 0.038474   | 0.038474   |   0.0 |  0.08
Output  | 5.5755e-05 | 5.5755e-05 | 5.5755e-05 |   0.0 |  0.00
Modify  | 0.25284    | 0.25284    | 0.25284    |   0.0 |  0.51
Other   |            | 0.02701    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9434 ave        9434 max        9434 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:       917762 ave      917762 max      917762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917762
Ave neighs/atom = 114.72025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.494636453465, Press = 0.72045036763899
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -58282.721     -58282.721     -58624.336     -58624.336      330.39783      330.39783      37407.716      37407.716      862.21655      862.21655    
     57000  -58279.562     -58279.562     -58626.643     -58626.643      335.6832       335.6832       37434.189      37434.189     -1807.6799     -1807.6799    
Loop time of 49.8163 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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    | 49.498     | 49.498     | 49.498     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03922    | 0.03922    | 0.03922    |   0.0 |  0.08
Output  | 8.9279e-05 | 8.9279e-05 | 8.9279e-05 |   0.0 |  0.00
Modify  | 0.25236    | 0.25236    | 0.25236    |   0.0 |  0.51
Other   |            | 0.02694    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9374 ave        9374 max        9374 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:       917736 ave      917736 max      917736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917736
Ave neighs/atom = 114.717
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.503170954211, Press = -0.662881813866357
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -58279.562     -58279.562     -58626.643     -58626.643      335.6832       335.6832       37434.189      37434.189     -1807.6799     -1807.6799    
     58000  -58278.383     -58278.383     -58623.965     -58623.965      334.23439      334.23439      37421.462      37421.462     -692.00856     -692.00856    
Loop time of 49.8079 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.836 hours/ns, 20.077 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    | 49.49      | 49.49      | 49.49      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038361   | 0.038361   | 0.038361   |   0.0 |  0.08
Output  | 8.5582e-05 | 8.5582e-05 | 8.5582e-05 |   0.0 |  0.00
Modify  | 0.25271    | 0.25271    | 0.25271    |   0.0 |  0.51
Other   |            | 0.02685    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9411 ave        9411 max        9411 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:       916972 ave      916972 max      916972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916972
Ave neighs/atom = 114.6215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.488491900851, Press = -1.06021766689197
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -58278.383     -58278.383     -58623.965     -58623.965      334.23439      334.23439      37421.462      37421.462     -692.00856     -692.00856    
     59000  -58282.952     -58282.952     -58630.017     -58630.017      335.66843      335.66843      37407.459      37407.459      10.395435      10.395435    
Loop time of 49.8407 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.845 hours/ns, 20.064 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    | 49.523     | 49.523     | 49.523     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038304   | 0.038304   | 0.038304   |   0.0 |  0.08
Output  | 8.6713e-05 | 8.6713e-05 | 8.6713e-05 |   0.0 |  0.00
Modify  | 0.25276    | 0.25276    | 0.25276    |   0.0 |  0.51
Other   |            | 0.02692    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9391 ave        9391 max        9391 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:       917738 ave      917738 max      917738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917738
Ave neighs/atom = 114.71725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.488628860558, Press = -0.90945504341212
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     59000  -58282.952     -58282.952     -58630.017     -58630.017      335.66843      335.66843      37407.459      37407.459      10.395435      10.395435    
     60000  -58279.72      -58279.72      -58626.086     -58626.086      334.99166      334.99166      37415.01       37415.01      -214.52617     -214.52617    
Loop time of 49.8366 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 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    | 49.518     | 49.518     | 49.518     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038732   | 0.038732   | 0.038732   |   0.0 |  0.08
Output  | 8.5241e-05 | 8.5241e-05 | 8.5241e-05 |   0.0 |  0.00
Modify  | 0.2533     | 0.2533     | 0.2533     |   0.0 |  0.51
Other   |            | 0.02692    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9470 ave        9470 max        9470 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:       918236 ave      918236 max      918236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918236
Ave neighs/atom = 114.7795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.480095166425, Press = -0.618909844704452
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     60000  -58279.72      -58279.72      -58626.086     -58626.086      334.99166      334.99166      37415.01       37415.01      -214.52617     -214.52617    
     61000  -58278.163     -58278.163     -58621.156     -58621.156      331.73004      331.73004      37414.426      37414.426      633.55354      633.55354    
Loop time of 49.8282 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 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    | 49.51      | 49.51      | 49.51      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038103   | 0.038103   | 0.038103   |   0.0 |  0.08
Output  | 8.7094e-05 | 8.7094e-05 | 8.7094e-05 |   0.0 |  0.00
Modify  | 0.25295    | 0.25295    | 0.25295    |   0.0 |  0.51
Other   |            | 0.02703    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9408 ave        9408 max        9408 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:       917786 ave      917786 max      917786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917786
Ave neighs/atom = 114.72325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.481199355847, Press = -0.914814692449287
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     61000  -58278.163     -58278.163     -58621.156     -58621.156      331.73004      331.73004      37414.426      37414.426      633.55354      633.55354    
     62000  -58282.51      -58282.51      -58627.682     -58627.682      333.83766      333.83766      37411.833      37411.833     -316.56185     -316.56185    
Loop time of 49.8005 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.833 hours/ns, 20.080 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    | 49.483     | 49.483     | 49.483     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0383     | 0.0383     | 0.0383     |   0.0 |  0.08
Output  | 5.8641e-05 | 5.8641e-05 | 5.8641e-05 |   0.0 |  0.00
Modify  | 0.25244    | 0.25244    | 0.25244    |   0.0 |  0.51
Other   |            | 0.02686    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9354 ave        9354 max        9354 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:       917604 ave      917604 max      917604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917604
Ave neighs/atom = 114.7005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.450859679833, Press = -0.592166077287978
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     62000  -58282.51      -58282.51      -58627.682     -58627.682      333.83766      333.83766      37411.833      37411.833     -316.56185     -316.56185    
     63000  -58282.734     -58282.734     -58626.127     -58626.127      332.11719      332.11719      37414.798      37414.798     -292.40715     -292.40715    
Loop time of 49.8271 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 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    | 49.509     | 49.509     | 49.509     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03843    | 0.03843    | 0.03843    |   0.0 |  0.08
Output  | 8.0481e-05 | 8.0481e-05 | 8.0481e-05 |   0.0 |  0.00
Modify  | 0.25301    | 0.25301    | 0.25301    |   0.0 |  0.51
Other   |            | 0.027      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9413 ave        9413 max        9413 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:       917686 ave      917686 max      917686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917686
Ave neighs/atom = 114.71075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.439499950316, Press = -1.2428308423919
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     63000  -58282.734     -58282.734     -58626.127     -58626.127      332.11719      332.11719      37414.798      37414.798     -292.40715     -292.40715    
     64000  -58278.419     -58278.419     -58624.985     -58624.985      335.18505      335.18505      37401.525      37401.525      1417.3531      1417.3531    
Loop time of 49.8155 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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    | 49.498     | 49.498     | 49.498     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038787   | 0.038787   | 0.038787   |   0.0 |  0.08
Output  | 7.934e-05  | 7.934e-05  | 7.934e-05  |   0.0 |  0.00
Modify  | 0.25254    | 0.25254    | 0.25254    |   0.0 |  0.51
Other   |            | 0.02568    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9375 ave        9375 max        9375 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:       917274 ave      917274 max      917274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917274
Ave neighs/atom = 114.65925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.432147837208, Press = -0.843906470264863
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     64000  -58278.419     -58278.419     -58624.985     -58624.985      335.18505      335.18505      37401.525      37401.525      1417.3531      1417.3531    
     65000  -58283.86      -58283.86      -58629.423     -58629.423      334.21603      334.21603      37407.684      37407.684      462.02753      462.02753    
Loop time of 49.7334 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 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    | 49.417     | 49.417     | 49.417     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038484   | 0.038484   | 0.038484   |   0.0 |  0.08
Output  | 7.8258e-05 | 7.8258e-05 | 7.8258e-05 |   0.0 |  0.00
Modify  | 0.25273    | 0.25273    | 0.25273    |   0.0 |  0.51
Other   |            | 0.02542    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9430 ave        9430 max        9430 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:       918164 ave      918164 max      918164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918164
Ave neighs/atom = 114.7705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.426783952422, Press = -0.0621341787739457
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     65000  -58283.86      -58283.86      -58629.423     -58629.423      334.21603      334.21603      37407.684      37407.684      462.02753      462.02753    
     66000  -58285.427     -58285.427     -58630.907     -58630.907      334.13541      334.13541      37432.274      37432.274     -2317.9926     -2317.9926    
Loop time of 49.7489 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.737 ns/day, 13.819 hours/ns, 20.101 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    | 49.433     | 49.433     | 49.433     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038137   | 0.038137   | 0.038137   |   0.0 |  0.08
Output  | 7.8929e-05 | 7.8929e-05 | 7.8929e-05 |   0.0 |  0.00
Modify  | 0.25219    | 0.25219    | 0.25219    |   0.0 |  0.51
Other   |            | 0.02566    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9411 ave        9411 max        9411 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:       917550 ave      917550 max      917550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917550
Ave neighs/atom = 114.69375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.426203118497, Press = -0.975793907178346
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     66000  -58285.427     -58285.427     -58630.907     -58630.907      334.13541      334.13541      37432.274      37432.274     -2317.9926     -2317.9926    
     67000  -58286.753     -58286.753     -58631.01      -58631.01       332.95271      332.95271      37395.944      37395.944      865.03019      865.03019    
Loop time of 49.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 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    | 49.375     | 49.375     | 49.375     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037976   | 0.037976   | 0.037976   |   0.0 |  0.08
Output  | 8.2015e-05 | 8.2015e-05 | 8.2015e-05 |   0.0 |  0.00
Modify  | 0.25227    | 0.25227    | 0.25227    |   0.0 |  0.51
Other   |            | 0.02548    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9383 ave        9383 max        9383 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:       916956 ave      916956 max      916956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916956
Ave neighs/atom = 114.6195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.415838718253, Press = -1.81298989272786
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     67000  -58286.753     -58286.753     -58631.01      -58631.01       332.95271      332.95271      37395.944      37395.944      865.03019      865.03019    
     68000  -58281.801     -58281.801     -58627.844     -58627.844      334.68017      334.68017      37395.547      37395.547      1559.4061      1559.4061    
Loop time of 49.7106 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.738 ns/day, 13.808 hours/ns, 20.116 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    | 49.394     | 49.394     | 49.394     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03823    | 0.03823    | 0.03823    |   0.0 |  0.08
Output  | 5.7749e-05 | 5.7749e-05 | 5.7749e-05 |   0.0 |  0.00
Modify  | 0.25241    | 0.25241    | 0.25241    |   0.0 |  0.51
Other   |            | 0.02549    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9397 ave        9397 max        9397 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:       918512 ave      918512 max      918512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918512
Ave neighs/atom = 114.814
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.419393767654, Press = 0.0869270793611381
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     68000  -58281.801     -58281.801     -58627.844     -58627.844      334.68017      334.68017      37395.547      37395.547      1559.4061      1559.4061    
     69000  -58280.872     -58280.872     -58621.866     -58621.866      329.79673      329.79673      37447.631      37447.631     -2839.4031     -2839.4031    
Loop time of 49.6392 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 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    | 49.323     | 49.323     | 49.323     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038383   | 0.038383   | 0.038383   |   0.0 |  0.08
Output  | 8.8837e-05 | 8.8837e-05 | 8.8837e-05 |   0.0 |  0.00
Modify  | 0.25279    | 0.25279    | 0.25279    |   0.0 |  0.51
Other   |            | 0.02521    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9361 ave        9361 max        9361 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:       918096 ave      918096 max      918096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918096
Ave neighs/atom = 114.762
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.414116844543, Press = -0.166477763616251
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     69000  -58280.872     -58280.872     -58621.866     -58621.866      329.79673      329.79673      37447.631      37447.631     -2839.4031     -2839.4031    
     70000  -58284.456     -58284.456     -58627.824     -58627.824      332.09208      332.09208      37423.611      37423.611     -1075.0053     -1075.0053    
Loop time of 49.7258 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.738 ns/day, 13.813 hours/ns, 20.110 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    | 49.409     | 49.409     | 49.409     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038331   | 0.038331   | 0.038331   |   0.0 |  0.08
Output  | 8.3608e-05 | 8.3608e-05 | 8.3608e-05 |   0.0 |  0.00
Modify  | 0.25284    | 0.25284    | 0.25284    |   0.0 |  0.51
Other   |            | 0.0255     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9370 ave        9370 max        9370 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:       916070 ave      916070 max      916070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916070
Ave neighs/atom = 114.50875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.416508199336, Press = -2.16778185936002
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     70000  -58284.456     -58284.456     -58627.824     -58627.824      332.09208      332.09208      37423.611      37423.611     -1075.0053     -1075.0053    
     71000  -58280.729     -58280.729     -58629.287     -58629.287      337.1122       337.1122       37396.7        37396.7        1821.6111      1821.6111    
Loop time of 49.734 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 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    | 49.416     | 49.416     | 49.416     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0386     | 0.0386     | 0.0386     |   0.0 |  0.08
Output  | 7.925e-05  | 7.925e-05  | 7.925e-05  |   0.0 |  0.00
Modify  | 0.25344    | 0.25344    | 0.25344    |   0.0 |  0.51
Other   |            | 0.02555    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9431 ave        9431 max        9431 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:       917464 ave      917464 max      917464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917464
Ave neighs/atom = 114.683
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.407754799818, Press = -0.918866156969341
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     71000  -58280.729     -58280.729     -58629.287     -58629.287      337.1122       337.1122       37396.7        37396.7        1821.6111      1821.6111    
     72000  -58282.561     -58282.561     -58626.485     -58626.485      332.63028      332.63028      37420.23       37420.23      -347.35462     -347.35462    
Loop time of 49.7789 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 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    | 49.461     | 49.461     | 49.461     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038646   | 0.038646   | 0.038646   |   0.0 |  0.08
Output  | 7.1014e-05 | 7.1014e-05 | 7.1014e-05 |   0.0 |  0.00
Modify  | 0.25354    | 0.25354    | 0.25354    |   0.0 |  0.51
Other   |            | 0.02527    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9410 ave        9410 max        9410 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:       918612 ave      918612 max      918612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918612
Ave neighs/atom = 114.8265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.403956768607, Press = -0.312749740843391
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     72000  -58282.561     -58282.561     -58626.485     -58626.485      332.63028      332.63028      37420.23       37420.23      -347.35462     -347.35462    
     73000  -58282.379     -58282.379     -58624.72      -58624.72       331.09911      331.09911      37423.202      37423.202     -510.60839     -510.60839    
Loop time of 49.7204 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.738 ns/day, 13.811 hours/ns, 20.112 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    | 49.403     | 49.403     | 49.403     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038609   | 0.038609   | 0.038609   |   0.0 |  0.08
Output  | 7.8649e-05 | 7.8649e-05 | 7.8649e-05 |   0.0 |  0.00
Modify  | 0.25362    | 0.25362    | 0.25362    |   0.0 |  0.51
Other   |            | 0.02514    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9342 ave        9342 max        9342 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:       917464 ave      917464 max      917464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917464
Ave neighs/atom = 114.683
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.379586322318, Press = -0.839838219926627
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     73000  -58282.379     -58282.379     -58624.72      -58624.72       331.09911      331.09911      37423.202      37423.202     -510.60839     -510.60839    
     74000  -58292.851     -58292.851     -58630.934     -58630.934      326.98099      326.98099      37402.003      37402.003      590.89042      590.89042    
Loop time of 49.5869 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.742 ns/day, 13.774 hours/ns, 20.167 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    | 49.271     | 49.271     | 49.271     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037983   | 0.037983   | 0.037983   |   0.0 |  0.08
Output  | 5.8681e-05 | 5.8681e-05 | 5.8681e-05 |   0.0 |  0.00
Modify  | 0.25316    | 0.25316    | 0.25316    |   0.0 |  0.51
Other   |            | 0.02505    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9364 ave        9364 max        9364 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:       916528 ave      916528 max      916528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916528
Ave neighs/atom = 114.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.360368153801, Press = -0.999621156941556
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     74000  -58292.851     -58292.851     -58630.934     -58630.934      326.98099      326.98099      37402.003      37402.003      590.89042      590.89042    
     75000  -58284.233     -58284.233     -58633.401     -58633.401      337.7023       337.7023       37418.42       37418.42      -679.76374     -679.76374    
Loop time of 49.7142 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.738 ns/day, 13.809 hours/ns, 20.115 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    | 49.397     | 49.397     | 49.397     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038432   | 0.038432   | 0.038432   |   0.0 |  0.08
Output  | 8.6664e-05 | 8.6664e-05 | 8.6664e-05 |   0.0 |  0.00
Modify  | 0.25301    | 0.25301    | 0.25301    |   0.0 |  0.51
Other   |            | 0.02516    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9372 ave        9372 max        9372 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:       917944 ave      917944 max      917944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917944
Ave neighs/atom = 114.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.34953389562, Press = -0.735471990214054
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     75000  -58284.233     -58284.233     -58633.401     -58633.401      337.7023       337.7023       37418.42       37418.42      -679.76374     -679.76374    
     76000  -58277.798     -58277.798     -58625.406     -58625.406      336.19365      336.19365      37432.269      37432.269     -1288.2943     -1288.2943    
Loop time of 49.5893 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.742 ns/day, 13.775 hours/ns, 20.166 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    | 49.272     | 49.272     | 49.272     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038809   | 0.038809   | 0.038809   |   0.0 |  0.08
Output  | 7.8078e-05 | 7.8078e-05 | 7.8078e-05 |   0.0 |  0.00
Modify  | 0.25315    | 0.25315    | 0.25315    |   0.0 |  0.51
Other   |            | 0.02523    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9436 ave        9436 max        9436 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:       916856 ave      916856 max      916856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916856
Ave neighs/atom = 114.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.343584143242, Press = -0.777459865548662
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     76000  -58277.798     -58277.798     -58625.406     -58625.406      336.19365      336.19365      37432.269      37432.269     -1288.2943     -1288.2943    
     77000  -58289.152     -58289.152     -58628.212     -58628.212      327.92602      327.92602      37406.154      37406.154      809.20657      809.20657    
Loop time of 49.6369 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.741 ns/day, 13.788 hours/ns, 20.146 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    | 49.319     | 49.319     | 49.319     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038557   | 0.038557   | 0.038557   |   0.0 |  0.08
Output  | 7.953e-05  | 7.953e-05  | 7.953e-05  |   0.0 |  0.00
Modify  | 0.25383    | 0.25383    | 0.25383    |   0.0 |  0.51
Other   |            | 0.02501    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9402 ave        9402 max        9402 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:       916684 ave      916684 max      916684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916684
Ave neighs/atom = 114.5855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.34875853624, Press = -1.76326292627334
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     77000  -58289.152     -58289.152     -58628.212     -58628.212      327.92602      327.92602      37406.154      37406.154      809.20657      809.20657    
     78000  -58279.884     -58279.884     -58625.587     -58625.587      334.35146      334.35146      37380.688      37380.688      3282.6155      3282.6155    
Loop time of 49.6287 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.741 ns/day, 13.786 hours/ns, 20.150 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    | 49.312     | 49.312     | 49.312     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038507   | 0.038507   | 0.038507   |   0.0 |  0.08
Output  | 7.8138e-05 | 7.8138e-05 | 7.8138e-05 |   0.0 |  0.00
Modify  | 0.25318    | 0.25318    | 0.25318    |   0.0 |  0.51
Other   |            | 0.02493    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9451 ave        9451 max        9451 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:       917616 ave      917616 max      917616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917616
Ave neighs/atom = 114.702
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.350255719499, Press = -0.446511647536502
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     78000  -58279.884     -58279.884     -58625.587     -58625.587      334.35146      334.35146      37380.688      37380.688      3282.6155      3282.6155    
     79000  -58281.33      -58281.33      -58625.145     -58625.145      332.52477      332.52477      37434.241      37434.241     -1449.1283     -1449.1283    
Loop time of 49.6575 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.740 ns/day, 13.794 hours/ns, 20.138 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    | 49.341     | 49.341     | 49.341     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038357   | 0.038357   | 0.038357   |   0.0 |  0.08
Output  | 5.9873e-05 | 5.9873e-05 | 5.9873e-05 |   0.0 |  0.00
Modify  | 0.25218    | 0.25218    | 0.25218    |   0.0 |  0.51
Other   |            | 0.02552    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9399 ave        9399 max        9399 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:       918306 ave      918306 max      918306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918306
Ave neighs/atom = 114.78825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.333096931039, Press = 0.886785232652721
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     79000  -58281.33      -58281.33      -58625.145     -58625.145      332.52477      332.52477      37434.241      37434.241     -1449.1283     -1449.1283    
     80000  -58288.418     -58288.418     -58627.304     -58627.304      327.75847      327.75847      37426.226      37426.226     -1135.3417     -1135.3417    
Loop time of 49.6099 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.742 ns/day, 13.781 hours/ns, 20.157 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    | 49.293     | 49.293     | 49.293     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038753   | 0.038753   | 0.038753   |   0.0 |  0.08
Output  | 8.987e-05  | 8.987e-05  | 8.987e-05  |   0.0 |  0.00
Modify  | 0.25279    | 0.25279    | 0.25279    |   0.0 |  0.51
Other   |            | 0.02568    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9441 ave        9441 max        9441 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:       916662 ave      916662 max      916662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916662
Ave neighs/atom = 114.58275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.318288890424, Press = -1.37999875659266
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     80000  -58288.418     -58288.418     -58627.304     -58627.304      327.75847      327.75847      37426.226      37426.226     -1135.3417     -1135.3417    
     81000  -58277.964     -58277.964     -58622.79      -58622.79       333.50309      333.50309      37411.65       37411.65       1035.9181      1035.9181    
Loop time of 49.5683 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.743 ns/day, 13.769 hours/ns, 20.174 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    | 49.251     | 49.251     | 49.251     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03855    | 0.03855    | 0.03855    |   0.0 |  0.08
Output  | 5.8661e-05 | 5.8661e-05 | 5.8661e-05 |   0.0 |  0.00
Modify  | 0.25243    | 0.25243    | 0.25243    |   0.0 |  0.51
Other   |            | 0.02605    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9396 ave        9396 max        9396 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:       916768 ave      916768 max      916768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916768
Ave neighs/atom = 114.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.322632412909, Press = -1.15663764033419
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     81000  -58277.964     -58277.964     -58622.79      -58622.79       333.50309      333.50309      37411.65       37411.65       1035.9181      1035.9181    
     82000  -58279.616     -58279.616     -58629.346     -58629.346      338.24625      338.24625      37404.956      37404.956      858.92501      858.92501    
Loop time of 49.5995 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.742 ns/day, 13.778 hours/ns, 20.161 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    | 49.282     | 49.282     | 49.282     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038114   | 0.038114   | 0.038114   |   0.0 |  0.08
Output  | 7.8848e-05 | 7.8848e-05 | 7.8848e-05 |   0.0 |  0.00
Modify  | 0.25275    | 0.25275    | 0.25275    |   0.0 |  0.51
Other   |            | 0.02618    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9370 ave        9370 max        9370 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:       917260 ave      917260 max      917260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917260
Ave neighs/atom = 114.6575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
37412.852920066

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0