# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.001 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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_996970420049_001#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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 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         44984.227      44984.227      8178.9813      8178.9813    
      1000  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6452     -2906.6452    
Loop time of 28.4861 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.033 ns/day, 7.913 hours/ns, 35.105 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    | 28.171     | 28.171     | 28.171     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034844   | 0.034844   | 0.034844   |   0.0 |  0.12
Output  | 0.00022129 | 0.00022129 | 0.00022129 |   0.0 |  0.00
Modify  | 0.24922    | 0.24922    | 0.24922    |   0.0 |  0.87
Other   |            | 0.03066    |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       688000 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6452     -2906.6452    
      2000  -58276.244     -58276.244     -58612.185     -58612.185      324.91023      324.91023      45311.937      45311.937      534.92223      534.92223    
Loop time of 31.7664 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.824 hours/ns, 31.480 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    | 31.467     | 31.467     | 31.467     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034226   | 0.034226   | 0.034226   |   0.0 |  0.11
Output  | 0.00013221 | 0.00013221 | 0.00013221 |   0.0 |  0.00
Modify  | 0.2403     | 0.2403     | 0.2403     |   0.0 |  0.76
Other   |            | 0.02442    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687286 ave      687286 max      687286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687286
Ave neighs/atom = 85.91075
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58276.244     -58276.244     -58612.185     -58612.185      324.91023      324.91023      45311.937      45311.937      534.92223      534.92223    
      3000  -58261.263     -58261.263     -58607.001     -58607.001      334.38452      334.38452      45318.348      45318.348      541.6037       541.6037     
Loop time of 31.8248 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.715 ns/day, 8.840 hours/ns, 31.422 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    | 31.527     | 31.527     | 31.527     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033957   | 0.033957   | 0.033957   |   0.0 |  0.11
Output  | 0.00012035 | 0.00012035 | 0.00012035 |   0.0 |  0.00
Modify  | 0.23908    | 0.23908    | 0.23908    |   0.0 |  0.75
Other   |            | 0.02429    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687532 ave      687532 max      687532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687532
Ave neighs/atom = 85.9415
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58261.263     -58261.263     -58607.001     -58607.001      334.38452      334.38452      45318.348      45318.348      541.6037       541.6037     
      4000  -58264.441     -58264.441     -58609.873     -58609.873      334.08979      334.08979      45332.215      45332.215     -888.71671     -888.71671    
Loop time of 31.793 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.831 hours/ns, 31.453 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    | 31.496     | 31.496     | 31.496     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033945   | 0.033945   | 0.033945   |   0.0 |  0.11
Output  | 0.00011323 | 0.00011323 | 0.00011323 |   0.0 |  0.00
Modify  | 0.23905    | 0.23905    | 0.23905    |   0.0 |  0.75
Other   |            | 0.0242     |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687520 ave      687520 max      687520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687520
Ave neighs/atom = 85.94
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58264.441     -58264.441     -58609.873     -58609.873      334.08979      334.08979      45332.215      45332.215     -888.71671     -888.71671    
      5000  -58269.842     -58269.842     -58606.455     -58606.455      325.55965      325.55965      45299.415      45299.415      2190.7133      2190.7133    
Loop time of 31.8047 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.717 ns/day, 8.835 hours/ns, 31.442 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    | 31.507     | 31.507     | 31.507     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033762   | 0.033762   | 0.033762   |   0.0 |  0.11
Output  | 7.972e-05  | 7.972e-05  | 7.972e-05  |   0.0 |  0.00
Modify  | 0.2399     | 0.2399     | 0.2399     |   0.0 |  0.75
Other   |            | 0.02433    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687564 ave      687564 max      687564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687564
Ave neighs/atom = 85.9455
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 = 332.327057783211, Press = -479.942430085158
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58269.842     -58269.842     -58606.455     -58606.455      325.55965      325.55965      45299.415      45299.415      2190.7133      2190.7133    
      6000  -58259.022     -58259.022     -58605.632     -58605.632      335.2283       335.2283       45349.425      45349.425     -2325.0692     -2325.0692    
Loop time of 31.7399 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 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    | 31.434     | 31.434     | 31.434     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034548   | 0.034548   | 0.034548   |   0.0 |  0.11
Output  | 6.5513e-05 | 6.5513e-05 | 6.5513e-05 |   0.0 |  0.00
Modify  | 0.24721    | 0.24721    | 0.24721    |   0.0 |  0.78
Other   |            | 0.02387    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687534 ave      687534 max      687534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687534
Ave neighs/atom = 85.94175
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 = 332.727259352999, Press = 38.6711189367058
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58259.022     -58259.022     -58605.632     -58605.632      335.2283       335.2283       45349.425      45349.425     -2325.0692     -2325.0692    
      7000  -58271.616     -58271.616     -58615.125     -58615.125      332.22867      332.22867      45325.297      45325.297     -755.1286      -755.1286     
Loop time of 31.7091 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 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    | 31.403     | 31.403     | 31.403     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034723   | 0.034723   | 0.034723   |   0.0 |  0.11
Output  | 9.062e-05  | 9.062e-05  | 9.062e-05  |   0.0 |  0.00
Modify  | 0.24722    | 0.24722    | 0.24722    |   0.0 |  0.78
Other   |            | 0.02388    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687502 ave      687502 max      687502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687502
Ave neighs/atom = 85.93775
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 = 332.958605261106, Press = -70.2984393771491
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58271.616     -58271.616     -58615.125     -58615.125      332.22867      332.22867      45325.297      45325.297     -755.1286      -755.1286     
      8000  -58260.677     -58260.677     -58608.289     -58608.289      336.19781      336.19781      45304.331      45304.331      1835.3441      1835.3441    
Loop time of 31.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.725 ns/day, 8.808 hours/ns, 31.536 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    | 31.405     | 31.405     | 31.405     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034123   | 0.034123   | 0.034123   |   0.0 |  0.11
Output  | 8.7324e-05 | 8.7324e-05 | 8.7324e-05 |   0.0 |  0.00
Modify  | 0.24692    | 0.24692    | 0.24692    |   0.0 |  0.78
Other   |            | 0.02388    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687514 ave      687514 max      687514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687514
Ave neighs/atom = 85.93925
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 = 333.100580923804, Press = 2.94374247864909
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58260.677     -58260.677     -58608.289     -58608.289      336.19781      336.19781      45304.331      45304.331      1835.3441      1835.3441    
      9000  -58267.311     -58267.311     -58613.35      -58613.35       334.67686      334.67686      45335.778      45335.778     -1649.4709     -1649.4709    
Loop time of 31.6601 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.729 ns/day, 8.794 hours/ns, 31.585 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    | 31.355     | 31.355     | 31.355     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033936   | 0.033936   | 0.033936   |   0.0 |  0.11
Output  | 6.2738e-05 | 6.2738e-05 | 6.2738e-05 |   0.0 |  0.00
Modify  | 0.24672    | 0.24672    | 0.24672    |   0.0 |  0.78
Other   |            | 0.02394    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687572 ave      687572 max      687572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687572
Ave neighs/atom = 85.9465
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 = 333.004541429805, Press = -9.33267094570365
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58267.311     -58267.311     -58613.35      -58613.35       334.67686      334.67686      45335.778      45335.778     -1649.4709     -1649.4709    
     10000  -58268.189     -58268.189     -58609.089     -58609.089      329.70543      329.70543      45313.44       45313.44       772.40121      772.40121    
Loop time of 31.6371 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.731 ns/day, 8.788 hours/ns, 31.608 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    | 31.332     | 31.332     | 31.332     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033624   | 0.033624   | 0.033624   |   0.0 |  0.11
Output  | 9.1231e-05 | 9.1231e-05 | 9.1231e-05 |   0.0 |  0.00
Modify  | 0.24713    | 0.24713    | 0.24713    |   0.0 |  0.78
Other   |            | 0.02381    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687528 ave      687528 max      687528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687528
Ave neighs/atom = 85.941
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 = 333.11424374236, Press = -11.0885966723443
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58268.189     -58268.189     -58609.089     -58609.089      329.70543      329.70543      45313.44       45313.44       772.40121      772.40121    
     11000  -58258.609     -58258.609     -58606.759     -58606.759      336.71829      336.71829      45324.824      45324.824     -107.34133     -107.34133    
Loop time of 31.6726 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.728 ns/day, 8.798 hours/ns, 31.573 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    | 31.368     | 31.368     | 31.368     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033826   | 0.033826   | 0.033826   |   0.0 |  0.11
Output  | 6.2968e-05 | 6.2968e-05 | 6.2968e-05 |   0.0 |  0.00
Modify  | 0.24658    | 0.24658    | 0.24658    |   0.0 |  0.78
Other   |            | 0.02382    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687522 ave      687522 max      687522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687522
Ave neighs/atom = 85.94025
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 = 333.138376847129, Press = -0.373008991881709
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58258.609     -58258.609     -58606.759     -58606.759      336.71829      336.71829      45324.824      45324.824     -107.34133     -107.34133    
     12000  -58267.492     -58267.492     -58609.964     -58609.964      331.22611      331.22611      45353.584      45353.584     -3130.0444     -3130.0444    
Loop time of 31.7133 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.724 ns/day, 8.809 hours/ns, 31.533 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    | 31.408     | 31.408     | 31.408     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034188   | 0.034188   | 0.034188   |   0.0 |  0.11
Output  | 9.6281e-05 | 9.6281e-05 | 9.6281e-05 |   0.0 |  0.00
Modify  | 0.24679    | 0.24679    | 0.24679    |   0.0 |  0.78
Other   |            | 0.02392    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687506 ave      687506 max      687506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687506
Ave neighs/atom = 85.93825
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 = 333.298366166501, Press = -16.3328203977564
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58267.492     -58267.492     -58609.964     -58609.964      331.22611      331.22611      45353.584      45353.584     -3130.0444     -3130.0444    
     13000  -58258.071     -58258.071     -58606.551     -58606.551      337.03694      337.03694      45282.416      45282.416      4137.2879      4137.2879    
Loop time of 31.7215 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.724 ns/day, 8.812 hours/ns, 31.524 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    | 31.416     | 31.416     | 31.416     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03409    | 0.03409    | 0.03409    |   0.0 |  0.11
Output  | 6.3679e-05 | 6.3679e-05 | 6.3679e-05 |   0.0 |  0.00
Modify  | 0.24692    | 0.24692    | 0.24692    |   0.0 |  0.78
Other   |            | 0.02403    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687466 ave      687466 max      687466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687466
Ave neighs/atom = 85.93325
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 = 333.437478479437, Press = -3.20932215872328
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58258.071     -58258.071     -58606.551     -58606.551      337.03694      337.03694      45282.416      45282.416      4137.2879      4137.2879    
     14000  -58260.823     -58260.823     -58608.552     -58608.552      336.3107       336.3107       45341.781      45341.781     -1798.6559     -1798.6559    
Loop time of 31.7484 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.819 hours/ns, 31.498 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    | 31.443     | 31.443     | 31.443     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034011   | 0.034011   | 0.034011   |   0.0 |  0.11
Output  | 9.4928e-05 | 9.4928e-05 | 9.4928e-05 |   0.0 |  0.00
Modify  | 0.24728    | 0.24728    | 0.24728    |   0.0 |  0.78
Other   |            | 0.02418    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687482 ave      687482 max      687482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687482
Ave neighs/atom = 85.93525
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 = 333.416930413258, Press = -0.125097070206333
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58260.823     -58260.823     -58608.552     -58608.552      336.3107       336.3107       45341.781      45341.781     -1798.6559     -1798.6559    
     15000  -58273.979     -58273.979     -58613.5       -58613.5        328.37219      328.37219      45314.982      45314.982      225.77135      225.77135    
Loop time of 31.7648 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.824 hours/ns, 31.481 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    | 31.459     | 31.459     | 31.459     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033942   | 0.033942   | 0.033942   |   0.0 |  0.11
Output  | 6.4391e-05 | 6.4391e-05 | 6.4391e-05 |   0.0 |  0.00
Modify  | 0.2473     | 0.2473     | 0.2473     |   0.0 |  0.78
Other   |            | 0.02405    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687452 ave      687452 max      687452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687452
Ave neighs/atom = 85.9315
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 = 333.272349577724, Press = -7.59757114424391
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58273.979     -58273.979     -58613.5       -58613.5        328.37219      328.37219      45314.982      45314.982      225.77135      225.77135    
     16000  -58265.739     -58265.739     -58611.742     -58611.742      334.64107      334.64107      45310.781      45310.781      994.1956       994.1956     
Loop time of 31.7861 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.460 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    | 31.481     | 31.481     | 31.481     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033894   | 0.033894   | 0.033894   |   0.0 |  0.11
Output  | 0.00010039 | 0.00010039 | 0.00010039 |   0.0 |  0.00
Modify  | 0.24723    | 0.24723    | 0.24723    |   0.0 |  0.78
Other   |            | 0.02402    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687504 ave      687504 max      687504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687504
Ave neighs/atom = 85.938
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 = 333.206116897505, Press = -0.496985175265055
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58265.739     -58265.739     -58611.742     -58611.742      334.64107      334.64107      45310.781      45310.781      994.1956       994.1956     
     17000  -58261.1       -58261.1       -58609.572     -58609.572      337.0291       337.0291       45349.29       45349.29      -2637.1799     -2637.1799    
Loop time of 31.7763 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.827 hours/ns, 31.470 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    | 31.471     | 31.471     | 31.471     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033848   | 0.033848   | 0.033848   |   0.0 |  0.11
Output  | 6.1165e-05 | 6.1165e-05 | 6.1165e-05 |   0.0 |  0.00
Modify  | 0.24736    | 0.24736    | 0.24736    |   0.0 |  0.78
Other   |            | 0.02415    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687522 ave      687522 max      687522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687522
Ave neighs/atom = 85.94025
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 = 333.081920482048, Press = -4.36075212940657
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58261.1       -58261.1       -58609.572     -58609.572      337.0291       337.0291       45349.29       45349.29      -2637.1799     -2637.1799    
     18000  -58265.531     -58265.531     -58606.967     -58606.967      330.22419      330.22419      45278.627      45278.627      4208.265       4208.265     
Loop time of 31.7622 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 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    | 31.458     | 31.458     | 31.458     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033808   | 0.033808   | 0.033808   |   0.0 |  0.11
Output  | 9.1642e-05 | 9.1642e-05 | 9.1642e-05 |   0.0 |  0.00
Modify  | 0.24698    | 0.24698    | 0.24698    |   0.0 |  0.78
Other   |            | 0.02353    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687430 ave      687430 max      687430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687430
Ave neighs/atom = 85.92875
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 = 333.10538351651, Press = -8.18825457384013
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58265.531     -58265.531     -58606.967     -58606.967      330.22419      330.22419      45278.627      45278.627      4208.265       4208.265     
     19000  -58266.458     -58266.458     -58607.643     -58607.643      329.9819       329.9819       45326.157      45326.157     -448.07343     -448.07343    
Loop time of 31.738 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.508 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    | 31.433     | 31.433     | 31.433     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033973   | 0.033973   | 0.033973   |   0.0 |  0.11
Output  | 6.383e-05  | 6.383e-05  | 6.383e-05  |   0.0 |  0.00
Modify  | 0.24724    | 0.24724    | 0.24724    |   0.0 |  0.78
Other   |            | 0.02408    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687532 ave      687532 max      687532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687532
Ave neighs/atom = 85.9415
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 = 333.222450179973, Press = 4.95153414298084
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58266.458     -58266.458     -58607.643     -58607.643      329.9819       329.9819       45326.157      45326.157     -448.07343     -448.07343    
     20000  -58262.348     -58262.348     -58609.916     -58609.916      336.15468      336.15468      45338.517      45338.517     -1618.5427     -1618.5427    
Loop time of 31.7918 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.831 hours/ns, 31.455 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    | 31.488     | 31.488     | 31.488     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033719   | 0.033719   | 0.033719   |   0.0 |  0.11
Output  | 0.00010218 | 0.00010218 | 0.00010218 |   0.0 |  0.00
Modify  | 0.24681    | 0.24681    | 0.24681    |   0.0 |  0.78
Other   |            | 0.02363    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687536 ave      687536 max      687536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687536
Ave neighs/atom = 85.942
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 = 333.276228732998, Press = -5.86768175169535
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58262.348     -58262.348     -58609.916     -58609.916      336.15468      336.15468      45338.517      45338.517     -1618.5427     -1618.5427    
     21000  -58270.773     -58270.773     -58610.565     -58610.565      328.63417      328.63417      45297.579      45297.579      2224.6458      2224.6458    
Loop time of 31.6565 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.729 ns/day, 8.793 hours/ns, 31.589 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    | 31.351     | 31.351     | 31.351     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033904   | 0.033904   | 0.033904   |   0.0 |  0.11
Output  | 9.0029e-05 | 9.0029e-05 | 9.0029e-05 |   0.0 |  0.00
Modify  | 0.2472     | 0.2472     | 0.2472     |   0.0 |  0.78
Other   |            | 0.02413    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687456 ave      687456 max      687456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687456
Ave neighs/atom = 85.932
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 = 333.304213718525, Press = -0.681597690351683
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58270.773     -58270.773     -58610.565     -58610.565      328.63417      328.63417      45297.579      45297.579      2224.6458      2224.6458    
     22000  -58264.342     -58264.342     -58609.393     -58609.393      333.72133      333.72133      45347.095      45347.095     -2402.4027     -2402.4027    
Loop time of 31.7222 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.724 ns/day, 8.812 hours/ns, 31.524 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    | 31.416     | 31.416     | 31.416     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033989   | 0.033989   | 0.033989   |   0.0 |  0.11
Output  | 5.9131e-05 | 5.9131e-05 | 5.9131e-05 |   0.0 |  0.00
Modify  | 0.24772    | 0.24772    | 0.24772    |   0.0 |  0.78
Other   |            | 0.02395    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687528 ave      687528 max      687528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687528
Ave neighs/atom = 85.941
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 = 333.276764554004, Press = -1.35792936841736
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58264.342     -58264.342     -58609.393     -58609.393      333.72133      333.72133      45347.095      45347.095     -2402.4027     -2402.4027    
     23000  -58264.69      -58264.69      -58609.917     -58609.917      333.89065      333.89065      45307.415      45307.415      1306.4575      1306.4575    
Loop time of 31.7755 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.827 hours/ns, 31.471 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    | 31.471     | 31.471     | 31.471     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033544   | 0.033544   | 0.033544   |   0.0 |  0.11
Output  | 9.1302e-05 | 9.1302e-05 | 9.1302e-05 |   0.0 |  0.00
Modify  | 0.24707    | 0.24707    | 0.24707    |   0.0 |  0.78
Other   |            | 0.02372    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687484 ave      687484 max      687484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687484
Ave neighs/atom = 85.9355
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 = 333.181929983263, Press = -5.78192368693562
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58264.69      -58264.69      -58609.917     -58609.917      333.89065      333.89065      45307.415      45307.415      1306.4575      1306.4575    
     24000  -58269.863     -58269.863     -58612.322     -58612.322      331.21422      331.21422      45301.804      45301.804      1652.3523      1652.3523    
Loop time of 31.7762 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.827 hours/ns, 31.470 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    | 31.47      | 31.47      | 31.47      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033999   | 0.033999   | 0.033999   |   0.0 |  0.11
Output  | 6.2878e-05 | 6.2878e-05 | 6.2878e-05 |   0.0 |  0.00
Modify  | 0.24761    | 0.24761    | 0.24761    |   0.0 |  0.78
Other   |            | 0.02411    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687560 ave      687560 max      687560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687560
Ave neighs/atom = 85.945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137580105474, Press = 6.99824196852597
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58269.863     -58269.863     -58612.322     -58612.322      331.21422      331.21422      45301.804      45301.804      1652.3523      1652.3523    
     25000  -58264.254     -58264.254     -58608.249     -58608.249      332.69965      332.69965      45357.409      45357.409     -3389.7599     -3389.7599    
Loop time of 31.7596 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.822 hours/ns, 31.487 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    | 31.454     | 31.454     | 31.454     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033929   | 0.033929   | 0.033929   |   0.0 |  0.11
Output  | 9.066e-05  | 9.066e-05  | 9.066e-05  |   0.0 |  0.00
Modify  | 0.24736    | 0.24736    | 0.24736    |   0.0 |  0.78
Other   |            | 0.02403    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687580 ave      687580 max      687580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687580
Ave neighs/atom = 85.9475
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 = 333.133868970664, Press = -4.47900766145408
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58264.254     -58264.254     -58608.249     -58608.249      332.69965      332.69965      45357.409      45357.409     -3389.7599     -3389.7599    
     26000  -58259.166     -58259.166     -58606.431     -58606.431      335.86277      335.86277      45302.832      45302.832      2049.9276      2049.9276    
Loop time of 31.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.726 ns/day, 8.803 hours/ns, 31.555 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    | 31.387     | 31.387     | 31.387     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033362   | 0.033362   | 0.033362   |   0.0 |  0.11
Output  | 5.5605e-05 | 5.5605e-05 | 5.5605e-05 |   0.0 |  0.00
Modify  | 0.24683    | 0.24683    | 0.24683    |   0.0 |  0.78
Other   |            | 0.02361    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687446 ave      687446 max      687446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687446
Ave neighs/atom = 85.93075
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 = 333.152625203269, Press = -1.51393152331983
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58259.166     -58259.166     -58606.431     -58606.431      335.86277      335.86277      45302.832      45302.832      2049.9276      2049.9276    
     27000  -58265.894     -58265.894     -58607.911     -58607.911      330.78656      330.78656      45334.637      45334.637     -1243.6885     -1243.6885    
Loop time of 31.6661 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.728 ns/day, 8.796 hours/ns, 31.580 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    | 31.362     | 31.362     | 31.362     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033696   | 0.033696   | 0.033696   |   0.0 |  0.11
Output  | 0.00010349 | 0.00010349 | 0.00010349 |   0.0 |  0.00
Modify  | 0.24651    | 0.24651    | 0.24651    |   0.0 |  0.78
Other   |            | 0.02367    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       687556 ave      687556 max      687556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687556
Ave neighs/atom = 85.9445
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
45321.7052418227

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0