# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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  -58677.576     -58677.576     -58960         -58960          273.15         273.15         44984.227      44984.227      6705.9553      6705.9553    
      1000  -58370.61      -58370.61      -58651.75      -58651.75       271.90782      271.90782      45234.422      45234.422      3918.1392      3918.1392    
Loop time of 28.3348 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.049 ns/day, 7.871 hours/ns, 35.292 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.021     | 28.021     | 28.021     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035286   | 0.035286   | 0.035286   |   0.0 |  0.12
Output  | 0.00020655 | 0.00020655 | 0.00020655 |   0.0 |  0.00
Modify  | 0.25043    | 0.25043    | 0.25043    |   0.0 |  0.88
Other   |            | 0.02741    |            |       |  0.10

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  -58370.61      -58370.61      -58651.75      -58651.75       271.90782      271.90782      45234.422      45234.422      3918.1392      3918.1392    
      2000  -58399.619     -58399.619     -58674.07      -58674.07       265.4386       265.4386       45241.704      45241.704      1539.1798      1539.1798    
Loop time of 31.6916 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.726 ns/day, 8.803 hours/ns, 31.554 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    | 31.393     | 31.393     | 31.393     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034009   | 0.034009   | 0.034009   |   0.0 |  0.11
Output  | 0.0001225  | 0.0001225  | 0.0001225  |   0.0 |  0.00
Modify  | 0.2419     | 0.2419     | 0.2419     |   0.0 |  0.76
Other   |            | 0.02252    |            |       |  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:       687772 ave      687772 max      687772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687772
Ave neighs/atom = 85.9715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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  -58399.619     -58399.619     -58674.07      -58674.07       265.4386       265.4386       45241.704      45241.704      1539.1798      1539.1798    
      3000  -58387.729     -58387.729     -58670.219     -58670.219      273.21443      273.21443      45257.739      45257.739      501.12838      501.12838    
Loop time of 31.783 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.463 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    | 31.484     | 31.484     | 31.484     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034179   | 0.034179   | 0.034179   |   0.0 |  0.11
Output  | 0.00012008 | 0.00012008 | 0.00012008 |   0.0 |  0.00
Modify  | 0.24206    | 0.24206    | 0.24206    |   0.0 |  0.76
Other   |            | 0.02221    |            |       |  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:       687842 ave      687842 max      687842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687842
Ave neighs/atom = 85.98025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -58387.729     -58387.729     -58670.219     -58670.219      273.21443      273.21443      45257.739      45257.739      501.12838      501.12838    
      4000  -58390.042     -58390.042     -58675.104     -58675.104      275.70189      275.70189      45260.751      45260.751     -179.36833     -179.36833    
Loop time of 31.7625 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    | 31.464     | 31.464     | 31.464     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034341   | 0.034341   | 0.034341   |   0.0 |  0.11
Output  | 7.5983e-05 | 7.5983e-05 | 7.5983e-05 |   0.0 |  0.00
Modify  | 0.24201    | 0.24201    | 0.24201    |   0.0 |  0.76
Other   |            | 0.02224    |            |       |  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:       687822 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -58390.042     -58390.042     -58675.104     -58675.104      275.70189      275.70189      45260.751      45260.751     -179.36833     -179.36833    
      5000  -58394.72      -58394.72      -58678.165     -58678.165      274.1373       274.1373       45262.87       45262.87      -569.63016     -569.63016    
Loop time of 31.7746 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.826 hours/ns, 31.472 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    | 31.475     | 31.475     | 31.475     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03436    | 0.03436    | 0.03436    |   0.0 |  0.11
Output  | 9.1662e-05 | 9.1662e-05 | 9.1662e-05 |   0.0 |  0.00
Modify  | 0.24272    | 0.24272    | 0.24272    |   0.0 |  0.76
Other   |            | 0.02227    |            |       |  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:       687830 ave      687830 max      687830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687830
Ave neighs/atom = 85.97875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.991588768011, Press = 685.175342185628
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  -58394.72      -58394.72      -58678.165     -58678.165      274.1373       274.1373       45262.87       45262.87      -569.63016     -569.63016    
      6000  -58385.656     -58385.656     -58673.399     -58673.399      278.29447      278.29447      45288.299      45288.299     -2617.6003     -2617.6003    
Loop time of 31.7544 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.821 hours/ns, 31.492 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    | 31.448     | 31.448     | 31.448     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034237   | 0.034237   | 0.034237   |   0.0 |  0.11
Output  | 5.5484e-05 | 5.5484e-05 | 5.5484e-05 |   0.0 |  0.00
Modify  | 0.25024    | 0.25024    | 0.25024    |   0.0 |  0.79
Other   |            | 0.02234    |            |       |  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:       687866 ave      687866 max      687866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687866
Ave neighs/atom = 85.98325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.844045082329, Press = 76.7226906200539
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  -58385.656     -58385.656     -58673.399     -58673.399      278.29447      278.29447      45288.299      45288.299     -2617.6003     -2617.6003    
      7000  -58395.997     -58395.997     -58677.239     -58677.239      272.00749      272.00749      45293.407      45293.407     -3488.7085     -3488.7085    
Loop time of 31.7545 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.821 hours/ns, 31.492 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    | 31.447     | 31.447     | 31.447     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034329   | 0.034329   | 0.034329   |   0.0 |  0.11
Output  | 9.2704e-05 | 9.2704e-05 | 9.2704e-05 |   0.0 |  0.00
Modify  | 0.25054    | 0.25054    | 0.25054    |   0.0 |  0.79
Other   |            | 0.0223     |            |       |  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:       687784 ave      687784 max      687784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687784
Ave neighs/atom = 85.973
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.005753468382, Press = 26.2066443570378
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  -58395.997     -58395.997     -58677.239     -58677.239      272.00749      272.00749      45293.407      45293.407     -3488.7085     -3488.7085    
      8000  -58387.263     -58387.263     -58670.517     -58670.517      273.95307      273.95307      45281.573      45281.573     -1954.3215     -1954.3215    
Loop time of 31.7571 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.821 hours/ns, 31.489 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    | 31.45      | 31.45      | 31.45      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03425    | 0.03425    | 0.03425    |   0.0 |  0.11
Output  | 5.3972e-05 | 5.3972e-05 | 5.3972e-05 |   0.0 |  0.00
Modify  | 0.25026    | 0.25026    | 0.25026    |   0.0 |  0.79
Other   |            | 0.02235    |            |       |  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:       687770 ave      687770 max      687770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687770
Ave neighs/atom = 85.97125
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 = 273.117361528812, Press = 7.52667148405018
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  -58387.263     -58387.263     -58670.517     -58670.517      273.95307      273.95307      45281.573      45281.573     -1954.3215     -1954.3215    
      9000  -58392.054     -58392.054     -58673.665     -58673.665      272.36425      272.36425      45269.479      45269.479     -1015.7487     -1015.7487    
Loop time of 31.736 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.510 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    | 31.429     | 31.429     | 31.429     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034356   | 0.034356   | 0.034356   |   0.0 |  0.11
Output  | 9.2454e-05 | 9.2454e-05 | 9.2454e-05 |   0.0 |  0.00
Modify  | 0.25039    | 0.25039    | 0.25039    |   0.0 |  0.79
Other   |            | 0.02227    |            |       |  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:       687824 ave      687824 max      687824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687824
Ave neighs/atom = 85.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.036381701274, Press = 3.33397028878285
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  -58392.054     -58392.054     -58673.665     -58673.665      272.36425      272.36425      45269.479      45269.479     -1015.7487     -1015.7487    
     10000  -58393.887     -58393.887     -58676.444     -58676.444      273.27827      273.27827      45267.024      45267.024     -961.14128     -961.14128    
Loop time of 31.7638 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 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    | 31.457     | 31.457     | 31.457     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034364   | 0.034364   | 0.034364   |   0.0 |  0.11
Output  | 5.3791e-05 | 5.3791e-05 | 5.3791e-05 |   0.0 |  0.00
Modify  | 0.25048    | 0.25048    | 0.25048    |   0.0 |  0.79
Other   |            | 0.02234    |            |       |  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:       687838 ave      687838 max      687838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687838
Ave neighs/atom = 85.97975
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 = 273.126669709612, Press = -0.273047902489582
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  -58393.887     -58393.887     -58676.444     -58676.444      273.27827      273.27827      45267.024      45267.024     -961.14128     -961.14128    
     11000  -58385.734     -58385.734     -58669.637     -58669.637      274.58094      274.58094      45266.256      45266.256     -320.35097     -320.35097    
Loop time of 31.7518 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.820 hours/ns, 31.494 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    | 31.444     | 31.444     | 31.444     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034297   | 0.034297   | 0.034297   |   0.0 |  0.11
Output  | 9.2113e-05 | 9.2113e-05 | 9.2113e-05 |   0.0 |  0.00
Modify  | 0.25055    | 0.25055    | 0.25055    |   0.0 |  0.79
Other   |            | 0.02243    |            |       |  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:       687794 ave      687794 max      687794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687794
Ave neighs/atom = 85.97425
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 = 273.109468733688, Press = -2.53265105703245
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  -58385.734     -58385.734     -58669.637     -58669.637      274.58094      274.58094      45266.256      45266.256     -320.35097     -320.35097    
     12000  -58392.596     -58392.596     -58674.27      -58674.27       272.4249       272.4249       45254.76       45254.76       456.4398       456.4398     
Loop time of 31.7749 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.826 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    | 31.468     | 31.468     | 31.468     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034603   | 0.034603   | 0.034603   |   0.0 |  0.11
Output  | 8.6793e-05 | 8.6793e-05 | 8.6793e-05 |   0.0 |  0.00
Modify  | 0.25031    | 0.25031    | 0.25031    |   0.0 |  0.79
Other   |            | 0.02226    |            |       |  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:       687858 ave      687858 max      687858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687858
Ave neighs/atom = 85.98225
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 = 273.239326833149, Press = -3.89539052083312
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  -58392.596     -58392.596     -58674.27      -58674.27       272.4249       272.4249       45254.76       45254.76       456.4398       456.4398     
     13000  -58390.219     -58390.219     -58676.38      -58676.38       276.76397      276.76397      45245.421      45245.421      1308.354       1308.354     
Loop time of 31.7277 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.723 ns/day, 8.813 hours/ns, 31.518 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    | 31.421     | 31.421     | 31.421     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03434    | 0.03434    | 0.03434    |   0.0 |  0.11
Output  | 5.4002e-05 | 5.4002e-05 | 5.4002e-05 |   0.0 |  0.00
Modify  | 0.25026    | 0.25026    | 0.25026    |   0.0 |  0.79
Other   |            | 0.02231    |            |       |  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:       687822 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.330293525941, Press = -4.23162473124679
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  -58390.219     -58390.219     -58676.38      -58676.38       276.76397      276.76397      45245.421      45245.421      1308.354       1308.354     
     14000  -58392.619     -58392.619     -58674.3       -58674.3        272.43226      272.43226      45235.453      45235.453      2300.9895      2300.9895    
Loop time of 31.7771 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.827 hours/ns, 31.469 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 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034136   | 0.034136   | 0.034136   |   0.0 |  0.11
Output  | 9.2804e-05 | 9.2804e-05 | 9.2804e-05 |   0.0 |  0.00
Modify  | 0.25087    | 0.25087    | 0.25087    |   0.0 |  0.79
Other   |            | 0.02245    |            |       |  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:       687834 ave      687834 max      687834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687834
Ave neighs/atom = 85.97925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.298541799757, Press = -1.89702142000403
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  -58392.619     -58392.619     -58674.3       -58674.3        272.43226      272.43226      45235.453      45235.453      2300.9895      2300.9895    
     15000  -58389.033     -58389.033     -58669.612     -58669.612      271.36542      271.36542      45230.419      45230.419      3003.1342      3003.1342    
Loop time of 31.7614 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 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    | 31.455     | 31.455     | 31.455     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034238   | 0.034238   | 0.034238   |   0.0 |  0.11
Output  | 5.4222e-05 | 5.4222e-05 | 5.4222e-05 |   0.0 |  0.00
Modify  | 0.25027    | 0.25027    | 0.25027    |   0.0 |  0.79
Other   |            | 0.02223    |            |       |  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:       687852 ave      687852 max      687852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687852
Ave neighs/atom = 85.9815
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 = 273.305750042148, Press = 1.27006228587923
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  -58389.033     -58389.033     -58669.612     -58669.612      271.36542      271.36542      45230.419      45230.419      3003.1342      3003.1342    
     16000  -58397.974     -58397.974     -58677.205     -58677.205      270.0623       270.0623       45227.371      45227.371      2816.9372      2816.9372    
Loop time of 31.7885 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.830 hours/ns, 31.458 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 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034179   | 0.034179   | 0.034179   |   0.0 |  0.11
Output  | 9.2594e-05 | 9.2594e-05 | 9.2594e-05 |   0.0 |  0.00
Modify  | 0.25109    | 0.25109    | 0.25109    |   0.0 |  0.79
Other   |            | 0.02243    |            |       |  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:       687836 ave      687836 max      687836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687836
Ave neighs/atom = 85.9795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.19756228562, Press = 3.28080169111083
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  -58397.974     -58397.974     -58677.205     -58677.205      270.0623       270.0623       45227.371      45227.371      2816.9372      2816.9372    
     17000  -58392.841     -58392.841     -58672.094     -58672.094      270.08323      270.08323      45236.822      45236.822      2212.0059      2212.0059    
Loop time of 31.7905 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 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    | 31.482     | 31.482     | 31.482     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03429    | 0.03429    | 0.03429    |   0.0 |  0.11
Output  | 5.4542e-05 | 5.4542e-05 | 5.4542e-05 |   0.0 |  0.00
Modify  | 0.25135    | 0.25135    | 0.25135    |   0.0 |  0.79
Other   |            | 0.02264    |            |       |  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:       687858 ave      687858 max      687858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687858
Ave neighs/atom = 85.98225
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 = 273.193471360048, Press = 4.62743869621154
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  -58392.841     -58392.841     -58672.094     -58672.094      270.08323      270.08323      45236.822      45236.822      2212.0059      2212.0059    
     18000  -58387.008     -58387.008     -58672.578     -58672.578      276.19227      276.19227      45247.73       45247.73       1311.4811      1311.4811    
Loop time of 31.8061 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.716 ns/day, 8.835 hours/ns, 31.440 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    | 31.497     | 31.497     | 31.497     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034325   | 0.034325   | 0.034325   |   0.0 |  0.11
Output  | 9.0771e-05 | 9.0771e-05 | 9.0771e-05 |   0.0 |  0.00
Modify  | 0.25162    | 0.25162    | 0.25162    |   0.0 |  0.79
Other   |            | 0.02262    |            |       |  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:       687820 ave      687820 max      687820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687820
Ave neighs/atom = 85.9775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.211669924321, Press = 5.62220964618886
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  -58387.008     -58387.008     -58672.578     -58672.578      276.19227      276.19227      45247.73       45247.73       1311.4811      1311.4811    
     19000  -58391.356     -58391.356     -58677.231     -58677.231      276.48713      276.48713      45254.125      45254.125      379.23899      379.23899    
Loop time of 31.7886 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.830 hours/ns, 31.458 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    | 31.48      | 31.48      | 31.48      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034589   | 0.034589   | 0.034589   |   0.0 |  0.11
Output  | 5.6306e-05 | 5.6306e-05 | 5.6306e-05 |   0.0 |  0.00
Modify  | 0.2517     | 0.2517     | 0.2517     |   0.0 |  0.79
Other   |            | 0.02262    |            |       |  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:       687808 ave      687808 max      687808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687808
Ave neighs/atom = 85.976
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 = 273.257911647972, Press = 5.78578904343841
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  -58391.356     -58391.356     -58677.231     -58677.231      276.48713      276.48713      45254.125      45254.125      379.23899      379.23899    
     20000  -58388.728     -58388.728     -58677.419     -58677.419      279.21106      279.21106      45267.054      45267.054     -867.25262     -867.25262    
Loop time of 31.7901 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 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    | 31.482     | 31.482     | 31.482     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034071   | 0.034071   | 0.034071   |   0.0 |  0.11
Output  | 8.9498e-05 | 8.9498e-05 | 8.9498e-05 |   0.0 |  0.00
Modify  | 0.25122    | 0.25122    | 0.25122    |   0.0 |  0.79
Other   |            | 0.02257    |            |       |  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:       687850 ave      687850 max      687850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687850
Ave neighs/atom = 85.98125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.191432870149, Press = 6.26751845429925
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  -58388.728     -58388.728     -58677.419     -58677.419      279.21106      279.21106      45267.054      45267.054     -867.25262     -867.25262    
     21000  -58394.002     -58394.002     -58674.067     -58674.067      270.86836      270.86836      45277.098      45277.098     -1769.1826     -1769.1826    
Loop time of 31.7401 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    | 31.432     | 31.432     | 31.432     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034298   | 0.034298   | 0.034298   |   0.0 |  0.11
Output  | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 |   0.0 |  0.00
Modify  | 0.25147    | 0.25147    | 0.25147    |   0.0 |  0.79
Other   |            | 0.02259    |            |       |  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:       687814 ave      687814 max      687814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687814
Ave neighs/atom = 85.97675
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 = 273.151563207336, Press = 5.02512206235754
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  -58394.002     -58394.002     -58674.067     -58674.067      270.86836      270.86836      45277.098      45277.098     -1769.1826     -1769.1826    
     22000  -58389.406     -58389.406     -58670.656     -58670.656      272.01467      272.01467      45279.683      45279.683     -1843.4342     -1843.4342    
Loop time of 31.7701 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.825 hours/ns, 31.476 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    | 31.462     | 31.462     | 31.462     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034206   | 0.034206   | 0.034206   |   0.0 |  0.11
Output  | 9.4808e-05 | 9.4808e-05 | 9.4808e-05 |   0.0 |  0.00
Modify  | 0.25124    | 0.25124    | 0.25124    |   0.0 |  0.79
Other   |            | 0.02239    |            |       |  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:       687822 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.13959991939, Press = 2.81005471239787
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  -58389.406     -58389.406     -58670.656     -58670.656      272.01467      272.01467      45279.683      45279.683     -1843.4342     -1843.4342    
     23000  -58394.677     -58394.677     -58675.769     -58675.769      271.86191      271.86191      45272.541      45272.541     -1465.105      -1465.105     
Loop time of 31.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.828 hours/ns, 31.467 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 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034307   | 0.034307   | 0.034307   |   0.0 |  0.11
Output  | 5.3019e-05 | 5.3019e-05 | 5.3019e-05 |   0.0 |  0.00
Modify  | 0.25131    | 0.25131    | 0.25131    |   0.0 |  0.79
Other   |            | 0.0226     |            |       |  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:       687800 ave      687800 max      687800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687800
Ave neighs/atom = 85.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.18810757189, Press = 1.46581349743783
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  -58394.677     -58394.677     -58675.769     -58675.769      271.86191      271.86191      45272.541      45272.541     -1465.105      -1465.105     
     24000  -58390.151     -58390.151     -58676.69      -58676.69       277.12943      277.12943      45270.633      45270.633     -1119.9835     -1119.9835    
Loop time of 31.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 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    | 31.431     | 31.431     | 31.431     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034051   | 0.034051   | 0.034051   |   0.0 |  0.11
Output  | 8.8115e-05 | 8.8115e-05 | 8.8115e-05 |   0.0 |  0.00
Modify  | 0.25117    | 0.25117    | 0.25117    |   0.0 |  0.79
Other   |            | 0.02249    |            |       |  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:       687832 ave      687832 max      687832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687832
Ave neighs/atom = 85.979
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.178590893662, Press = 1.14891142982799
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  -58390.151     -58390.151     -58676.69      -58676.69       277.12943      277.12943      45270.633      45270.633     -1119.9835     -1119.9835    
     25000  -58391.104     -58391.104     -58674.684     -58674.684      274.26829      274.26829      45267.443      45267.443     -763.36042     -763.36042    
Loop time of 31.759 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    | 31.451     | 31.451     | 31.451     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034485   | 0.034485   | 0.034485   |   0.0 |  0.11
Output  | 5.4573e-05 | 5.4573e-05 | 5.4573e-05 |   0.0 |  0.00
Modify  | 0.25132    | 0.25132    | 0.25132    |   0.0 |  0.79
Other   |            | 0.02261    |            |       |  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:       687820 ave      687820 max      687820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687820
Ave neighs/atom = 85.9775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.175650893041, Press = 0.896874861941907
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  -58391.104     -58391.104     -58674.684     -58674.684      274.26829      274.26829      45267.443      45267.443     -763.36042     -763.36042    
     26000  -58386.661     -58386.661     -58669.699     -58669.699      273.7431       273.7431       45265.375      45265.375     -218.98095     -218.98095    
Loop time of 31.7631 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.483 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    | 31.455     | 31.455     | 31.455     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034048   | 0.034048   | 0.034048   |   0.0 |  0.11
Output  | 9.1231e-05 | 9.1231e-05 | 9.1231e-05 |   0.0 |  0.00
Modify  | 0.25108    | 0.25108    | 0.25108    |   0.0 |  0.79
Other   |            | 0.02242    |            |       |  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:       687806 ave      687806 max      687806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687806
Ave neighs/atom = 85.97575
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 = 273.166295799697, Press = 0.748953489197585
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  -58386.661     -58386.661     -58669.699     -58669.699      273.7431       273.7431       45265.375      45265.375     -218.98095     -218.98095    
     27000  -58388.109     -58388.109     -58671.561     -58671.561      274.14399      274.14399      45259.203      45259.203      192.37547      192.37547    
Loop time of 31.7458 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 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    | 31.438     | 31.438     | 31.438     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034271   | 0.034271   | 0.034271   |   0.0 |  0.11
Output  | 5.4432e-05 | 5.4432e-05 | 5.4432e-05 |   0.0 |  0.00
Modify  | 0.25131    | 0.25131    | 0.25131    |   0.0 |  0.79
Other   |            | 0.02262    |            |       |  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:       687822 ave      687822 max      687822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687822
Ave neighs/atom = 85.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.175061497158, Press = 0.933430062155609
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   
     27000  -58388.109     -58388.109     -58671.561     -58671.561      274.14399      274.14399      45259.203      45259.203      192.37547      192.37547    
     28000  -58386.542     -58386.542     -58673.423     -58673.423      277.46075      277.46075      45257.39       45257.39       283.17517      283.17517    
Loop time of 31.764 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 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    | 31.457     | 31.457     | 31.457     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034054   | 0.034054   | 0.034054   |   0.0 |  0.11
Output  | 9.3877e-05 | 9.3877e-05 | 9.3877e-05 |   0.0 |  0.00
Modify  | 0.25086    | 0.25086    | 0.25086    |   0.0 |  0.79
Other   |            | 0.02246    |            |       |  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:       687798 ave      687798 max      687798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687798
Ave neighs/atom = 85.97475
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 = 273.20357686951, Press = 0.848640681179296
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   
     28000  -58386.542     -58386.542     -58673.423     -58673.423      277.46075      277.46075      45257.39       45257.39       283.17517      283.17517    
     29000  -58397.164     -58397.164     -58679.382     -58679.382      272.95079      272.95079      45245.542      45245.542      920.21279      920.21279    
Loop time of 31.7512 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.820 hours/ns, 31.495 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 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034498   | 0.034498   | 0.034498   |   0.0 |  0.11
Output  | 8.4469e-05 | 8.4469e-05 | 8.4469e-05 |   0.0 |  0.00
Modify  | 0.25131    | 0.25131    | 0.25131    |   0.0 |  0.79
Other   |            | 0.02244    |            |       |  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:       687840 ave      687840 max      687840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687840
Ave neighs/atom = 85.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.184323390238, Press = 0.999610545382434
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   
     29000  -58397.164     -58397.164     -58679.382     -58679.382      272.95079      272.95079      45245.542      45245.542      920.21279      920.21279    
     30000  -58390.532     -58390.532     -58672.813     -58672.813      273.01106      273.01106      45234.836      45234.836      2450.5896      2450.5896    
Loop time of 31.7243 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.723 ns/day, 8.812 hours/ns, 31.522 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    | 31.417     | 31.417     | 31.417     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03394    | 0.03394    | 0.03394    |   0.0 |  0.11
Output  | 5.88e-05   | 5.88e-05   | 5.88e-05   |   0.0 |  0.00
Modify  | 0.25092    | 0.25092    | 0.25092    |   0.0 |  0.79
Other   |            | 0.02237    |            |       |  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:       687856 ave      687856 max      687856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687856
Ave neighs/atom = 85.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149542266931, Press = 1.6888202978897
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   
     30000  -58390.532     -58390.532     -58672.813     -58672.813      273.01106      273.01106      45234.836      45234.836      2450.5896      2450.5896    
     31000  -58387.823     -58387.823     -58670.63      -58670.63       273.52084      273.52084      45235.291      45235.291      2566.6292      2566.6292    
Loop time of 31.7587 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 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    | 31.45      | 31.45      | 31.45      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034398   | 0.034398   | 0.034398   |   0.0 |  0.11
Output  | 8.9127e-05 | 8.9127e-05 | 8.9127e-05 |   0.0 |  0.00
Modify  | 0.25154    | 0.25154    | 0.25154    |   0.0 |  0.79
Other   |            | 0.02256    |            |       |  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:       687808 ave      687808 max      687808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687808
Ave neighs/atom = 85.976
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 = 273.146953708913, Press = 2.91416292963801
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   
     31000  -58387.823     -58387.823     -58670.63      -58670.63       273.52084      273.52084      45235.291      45235.291      2566.6292      2566.6292    
     32000  -58392.093     -58392.093     -58674.51      -58674.51       273.14319      273.14319      45242.25       45242.25       1609.278       1609.278     
Loop time of 31.7422 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.817 hours/ns, 31.504 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    | 31.435     | 31.435     | 31.435     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034109   | 0.034109   | 0.034109   |   0.0 |  0.11
Output  | 5.8761e-05 | 5.8761e-05 | 5.8761e-05 |   0.0 |  0.00
Modify  | 0.25058    | 0.25058    | 0.25058    |   0.0 |  0.79
Other   |            | 0.02238    |            |       |  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:       687812 ave      687812 max      687812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687812
Ave neighs/atom = 85.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.162486422941, Press = 3.3700267809161
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   
     32000  -58392.093     -58392.093     -58674.51      -58674.51       273.14319      273.14319      45242.25       45242.25       1609.278       1609.278     
     33000  -58377.172     -58377.172     -58666.397     -58666.397      279.72788      279.72788      45262.48       45262.48       449.87745      449.87745    
Loop time of 31.7548 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 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    | 31.447     | 31.447     | 31.447     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034251   | 0.034251   | 0.034251   |   0.0 |  0.11
Output  | 9.1912e-05 | 9.1912e-05 | 9.1912e-05 |   0.0 |  0.00
Modify  | 0.25099    | 0.25099    | 0.25099    |   0.0 |  0.79
Other   |            | 0.02245    |            |       |  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:       687854 ave      687854 max      687854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687854
Ave neighs/atom = 85.98175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.199422643822, Press = 2.3411739059394
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   
     33000  -58377.172     -58377.172     -58666.397     -58666.397      279.72788      279.72788      45262.48       45262.48       449.87745      449.87745    
     34000  -58391.128     -58391.128     -58671.516     -58671.516      271.18035      271.18035      45261.04       45261.04      -33.350048     -33.350048    
Loop time of 31.7457 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.437     | 31.437     | 31.437     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034417   | 0.034417   | 0.034417   |   0.0 |  0.11
Output  | 5.4042e-05 | 5.4042e-05 | 5.4042e-05 |   0.0 |  0.00
Modify  | 0.25141    | 0.25141    | 0.25141    |   0.0 |  0.79
Other   |            | 0.02264    |            |       |  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:       687840 ave      687840 max      687840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687840
Ave neighs/atom = 85.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.237362199658, Press = 1.52900034476833
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   
     34000  -58391.128     -58391.128     -58671.516     -58671.516      271.18035      271.18035      45261.04       45261.04      -33.350048     -33.350048    
     35000  -58387.936     -58387.936     -58673.837     -58673.837      276.51326      276.51326      45265.799      45265.799     -510.54037     -510.54037    
Loop time of 31.7743 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.719 ns/day, 8.826 hours/ns, 31.472 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    | 31.465     | 31.465     | 31.465     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034387   | 0.034387   | 0.034387   |   0.0 |  0.11
Output  | 9.4448e-05 | 9.4448e-05 | 9.4448e-05 |   0.0 |  0.00
Modify  | 0.25188    | 0.25188    | 0.25188    |   0.0 |  0.79
Other   |            | 0.02251    |            |       |  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:       687812 ave      687812 max      687812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687812
Ave neighs/atom = 85.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.231640670699, Press = 1.24435963746108
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   
     35000  -58387.936     -58387.936     -58673.837     -58673.837      276.51326      276.51326      45265.799      45265.799     -510.54037     -510.54037    
     36000  -58393.528     -58393.528     -58676.126     -58676.126      273.31783      273.31783      45266.515      45266.515     -826.93794     -826.93794    
Loop time of 31.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.822 hours/ns, 31.488 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.45      | 31.45      | 31.45      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034315   | 0.034315   | 0.034315   |   0.0 |  0.11
Output  | 5.4743e-05 | 5.4743e-05 | 5.4743e-05 |   0.0 |  0.00
Modify  | 0.25148    | 0.25148    | 0.25148    |   0.0 |  0.79
Other   |            | 0.0225     |            |       |  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:       687850 ave      687850 max      687850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687850
Ave neighs/atom = 85.98125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.221557916092, Press = 1.29534904365161
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   
     36000  -58393.528     -58393.528     -58676.126     -58676.126      273.31783      273.31783      45266.515      45266.515     -826.93794     -826.93794    
     37000  -58384.623     -58384.623     -58668.422     -58668.422      274.48038      274.48038      45296.431      45296.431     -3130.161      -3130.161     
Loop time of 31.7409 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.817 hours/ns, 31.505 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.432     | 31.432     | 31.432     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034251   | 0.034251   | 0.034251   |   0.0 |  0.11
Output  | 8.7685e-05 | 8.7685e-05 | 8.7685e-05 |   0.0 |  0.00
Modify  | 0.25162    | 0.25162    | 0.25162    |   0.0 |  0.79
Other   |            | 0.02254    |            |       |  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:       687826 ave      687826 max      687826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687826
Ave neighs/atom = 85.97825
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 = 273.24109105505, Press = 1.37693192546122
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   
     37000  -58384.623     -58384.623     -58668.422     -58668.422      274.48038      274.48038      45296.431      45296.431     -3130.161      -3130.161     
     38000  -58392.262     -58392.262     -58671.937     -58671.937      270.49101      270.49101      45299.8        45299.8       -3770.6588     -3770.6588    
Loop time of 31.7379 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.508 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.43      | 31.43      | 31.43      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034379   | 0.034379   | 0.034379   |   0.0 |  0.11
Output  | 5.4864e-05 | 5.4864e-05 | 5.4864e-05 |   0.0 |  0.00
Modify  | 0.25137    | 0.25137    | 0.25137    |   0.0 |  0.79
Other   |            | 0.02247    |            |       |  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:       687804 ave      687804 max      687804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687804
Ave neighs/atom = 85.9755
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 = 273.252726523452, Press = 0.592035717539535
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   
     38000  -58392.262     -58392.262     -58671.937     -58671.937      270.49101      270.49101      45299.8        45299.8       -3770.6588     -3770.6588    
     39000  -58385.175     -58385.175     -58666.896     -58666.896      272.46962      272.46962      45289.573      45289.573     -2449.9125     -2449.9125    
Loop time of 31.749 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.721 ns/day, 8.819 hours/ns, 31.497 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.441     | 31.441     | 31.441     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034213   | 0.034213   | 0.034213   |   0.0 |  0.11
Output  | 8.0441e-05 | 8.0441e-05 | 8.0441e-05 |   0.0 |  0.00
Modify  | 0.25089    | 0.25089    | 0.25089    |   0.0 |  0.79
Other   |            | 0.02254    |            |       |  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:       687796 ave      687796 max      687796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687796
Ave neighs/atom = 85.9745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45259.9818402655

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0