# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.011 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_KimJungLee_2010_FeNbC__MO_072689718616_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 Angstroms^3

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

variable temp_converted equal 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_072689718616_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58677.576     -58677.576     -58960         -58960          273.15         273.15         44984.228      44984.228      6705.9555      6705.9555    
      1000  -58370.61      -58370.61      -58651.75      -58651.75       271.90783      271.90783      45234.422      45234.422      3918.1346      3918.1346    
Loop time of 762.095 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.113 ns/day, 211.693 hours/ns, 1.312 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 760.21     | 760.21     | 760.21     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3418     | 0.3418     | 0.3418     |   0.0 |  0.04
Output  | 0.00032394 | 0.00032394 | 0.00032394 |   0.0 |  0.00
Modify  | 1.3644     | 1.3644     | 1.3644     |   0.0 |  0.18
Other   |            | 0.1749     |            |       |  0.02

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

Total # of neighbors = 1520000
Ave neighs/atom = 190
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58370.61      -58370.61      -58651.75      -58651.75       271.90783      271.90783      45234.422      45234.422      3918.1346      3918.1346    
      2000  -58399.619     -58399.619     -58674.07      -58674.07       265.43862      265.43862      45241.704      45241.704      1539.1861      1539.1861    
Loop time of 789.013 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 219.170 hours/ns, 1.267 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 787.13     | 787.13     | 787.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34178    | 0.34178    | 0.34178    |   0.0 |  0.04
Output  | 0.00027395 | 0.00027395 | 0.00027395 |   0.0 |  0.00
Modify  | 1.3628     | 1.3628     | 1.3628     |   0.0 |  0.17
Other   |            | 0.1743     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54282e+06 ave 1.54282e+06 max 1.54282e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542816
Ave neighs/atom = 192.852
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58399.619     -58399.619     -58674.07      -58674.07       265.43862      265.43862      45241.704      45241.704      1539.1861      1539.1861    
      3000  -58387.729     -58387.729     -58670.219     -58670.219      273.21444      273.21444      45257.739      45257.739      501.13051      501.13051    
Loop time of 787.277 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.688 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.4      | 785.4      | 785.4      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34276    | 0.34276    | 0.34276    |   0.0 |  0.04
Output  | 0.00027724 | 0.00027724 | 0.00027724 |   0.0 |  0.00
Modify  | 1.3592     | 1.3592     | 1.3592     |   0.0 |  0.17
Other   |            | 0.1748     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53933e+06 ave 1.53933e+06 max 1.53933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539328
Ave neighs/atom = 192.416
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58387.729     -58387.729     -58670.219     -58670.219      273.21444      273.21444      45257.739      45257.739      501.13051      501.13051    
      4000  -58390.042     -58390.042     -58675.104     -58675.104      275.7019       275.7019       45260.751      45260.751     -179.36703     -179.36703    
Loop time of 784.905 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.029 hours/ns, 1.274 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 783.03     | 783.03     | 783.03     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34247    | 0.34247    | 0.34247    |   0.0 |  0.04
Output  | 0.0003217  | 0.0003217  | 0.0003217  |   0.0 |  0.00
Modify  | 1.36       | 1.36       | 1.36       |   0.0 |  0.17
Other   |            | 0.1743     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53875e+06 ave 1.53875e+06 max 1.53875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538746
Ave neighs/atom = 192.34325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58390.042     -58390.042     -58675.104     -58675.104      275.7019       275.7019       45260.751      45260.751     -179.36703     -179.36703    
      5000  -58394.72      -58394.72      -58678.165     -58678.165      274.13727      274.13727      45262.87       45262.87      -569.63715     -569.63715    
Loop time of 784.493 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.915 hours/ns, 1.275 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 782.6      | 782.6      | 782.6      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34402    | 0.34402    | 0.34402    |   0.0 |  0.04
Output  | 0.00032088 | 0.00032088 | 0.00032088 |   0.0 |  0.00
Modify  | 1.3715     | 1.3715     | 1.3715     |   0.0 |  0.17
Other   |            | 0.1751     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53827e+06 ave 1.53827e+06 max 1.53827e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538268
Ave neighs/atom = 192.2835
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 = 272.991587162539, Press = 685.182252092473
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58394.72      -58394.72      -58678.165     -58678.165      274.13727      274.13727      45262.87       45262.87      -569.63715     -569.63715    
      6000  -58385.656     -58385.656     -58673.399     -58673.399      278.29448      278.29448      45288.299      45288.299     -2617.6324     -2617.6324    
Loop time of 786.465 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.463 hours/ns, 1.272 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 784.54     | 784.54     | 784.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34354    | 0.34354    | 0.34354    |   0.0 |  0.04
Output  | 0.00023317 | 0.00023317 | 0.00023317 |   0.0 |  0.00
Modify  | 1.4015     | 1.4015     | 1.4015     |   0.0 |  0.18
Other   |            | 0.1755     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53832e+06 ave 1.53832e+06 max 1.53832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538320
Ave neighs/atom = 192.29
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 = 272.844046284219, Press = 76.7232209582205
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58385.656     -58385.656     -58673.399     -58673.399      278.29448      278.29448      45288.299      45288.299     -2617.6324     -2617.6324    
      7000  -58395.997     -58395.997     -58677.239     -58677.239      272.0075       272.0075       45293.407      45293.407     -3488.7215     -3488.7215    
Loop time of 787.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.781 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.69     | 785.69     | 785.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34482    | 0.34482    | 0.34482    |   0.0 |  0.04
Output  | 0.00028454 | 0.00028454 | 0.00028454 |   0.0 |  0.00
Modify  | 1.3998     | 1.3998     | 1.3998     |   0.0 |  0.18
Other   |            | 0.1738     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53757e+06 ave 1.53757e+06 max 1.53757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537566
Ave neighs/atom = 192.19575
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 = 273.005752974948, Press = 26.2065989534057
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58395.997     -58395.997     -58677.239     -58677.239      272.0075       272.0075       45293.407      45293.407     -3488.7215     -3488.7215    
      8000  -58387.263     -58387.263     -58670.517     -58670.517      273.95335      273.95335      45281.572      45281.572     -1954.29       -1954.29      
Loop time of 782.501 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.361 hours/ns, 1.278 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 780.59     | 780.59     | 780.59     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34165    | 0.34165    | 0.34165    |   0.0 |  0.04
Output  | 0.00024112 | 0.00024112 | 0.00024112 |   0.0 |  0.00
Modify  | 1.3961     | 1.3961     | 1.3961     |   0.0 |  0.18
Other   |            | 0.1737     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53736e+06 ave 1.53736e+06 max 1.53736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537356
Ave neighs/atom = 192.1695
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 = 273.117361939726, Press = 7.52659725401763
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58387.263     -58387.263     -58670.517     -58670.517      273.95335      273.95335      45281.572      45281.572     -1954.29       -1954.29      
      9000  -58392.054     -58392.054     -58673.666     -58673.666      272.3647       272.3647       45269.479      45269.479     -1015.7581     -1015.7581    
Loop time of 787.167 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.657 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.24     | 785.24     | 785.24     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34448    | 0.34448    | 0.34448    |   0.0 |  0.04
Output  | 0.00024251 | 0.00024251 | 0.00024251 |   0.0 |  0.00
Modify  | 1.4115     | 1.4115     | 1.4115     |   0.0 |  0.18
Other   |            | 0.174      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5382e+06 ave  1.5382e+06 max  1.5382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538204
Ave neighs/atom = 192.2755
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 = 273.036381906731, Press = 3.33411014570723
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58392.054     -58392.054     -58673.666     -58673.666      272.3647       272.3647       45269.479      45269.479     -1015.7581     -1015.7581    
     10000  -58393.887     -58393.887     -58676.444     -58676.444      273.27899      273.27899      45267.024      45267.024     -961.12707     -961.12707    
Loop time of 787.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.683 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.34     | 785.34     | 785.34     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34484    | 0.34484    | 0.34484    |   0.0 |  0.04
Output  | 0.00024104 | 0.00024104 | 0.00024104 |   0.0 |  0.00
Modify  | 1.4028     | 1.4028     | 1.4028     |   0.0 |  0.18
Other   |            | 0.1746     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5382e+06 ave  1.5382e+06 max  1.5382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538202
Ave neighs/atom = 192.27525
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 = 273.126669375787, Press = -0.273276667966336
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58393.887     -58393.887     -58676.444     -58676.444      273.27899      273.27899      45267.024      45267.024     -961.12707     -961.12707    
     11000  -58385.734     -58385.734     -58669.637     -58669.637      274.58084      274.58084      45266.256      45266.256     -320.39953     -320.39953    
Loop time of 785.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.128 hours/ns, 1.273 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 783.34     | 783.34     | 783.34     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34482    | 0.34482    | 0.34482    |   0.0 |  0.04
Output  | 0.00023766 | 0.00023766 | 0.00023766 |   0.0 |  0.00
Modify  | 1.4024     | 1.4024     | 1.4024     |   0.0 |  0.18
Other   |            | 0.1746     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53808e+06 ave 1.53808e+06 max 1.53808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538082
Ave neighs/atom = 192.26025
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 = 273.109478439896, Press = -2.53275508982148
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58385.734     -58385.734     -58669.637     -58669.637      274.58084      274.58084      45266.256      45266.256     -320.39953     -320.39953    
     12000  -58392.596     -58392.596     -58674.273     -58674.273      272.42779      272.42779      45254.76       45254.76       456.36066      456.36066    
Loop time of 787.221 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.672 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.32     | 785.32     | 785.32     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34197    | 0.34197    | 0.34197    |   0.0 |  0.04
Output  | 0.00028241 | 0.00028241 | 0.00028241 |   0.0 |  0.00
Modify  | 1.3879     | 1.3879     | 1.3879     |   0.0 |  0.18
Other   |            | 0.1741     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53888e+06 ave 1.53888e+06 max 1.53888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538880
Ave neighs/atom = 192.36
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 = 273.239335935159, Press = -3.89549369548419
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58392.596     -58392.596     -58674.273     -58674.273      272.42779      272.42779      45254.76       45254.76       456.36066      456.36066    
     13000  -58390.219     -58390.219     -58676.38      -58676.38       276.76447      276.76447      45245.42       45245.42       1308.424       1308.424     
Loop time of 786.946 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.596 hours/ns, 1.271 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.03     | 785.03     | 785.03     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34322    | 0.34322    | 0.34322    |   0.0 |  0.04
Output  | 0.00029003 | 0.00029003 | 0.00029003 |   0.0 |  0.00
Modify  | 1.4007     | 1.4007     | 1.4007     |   0.0 |  0.18
Other   |            | 0.175      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53895e+06 ave 1.53895e+06 max 1.53895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538950
Ave neighs/atom = 192.36875
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 = 273.330317743412, Press = -4.23158215058641
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58390.219     -58390.219     -58676.38      -58676.38       276.76447      276.76447      45245.42       45245.42       1308.424       1308.424     
     14000  -58392.62      -58392.62      -58674.3       -58674.3        272.43031      272.43031      45235.45       45235.45       2301.2318      2301.2318    
Loop time of 796.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 221.131 hours/ns, 1.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 794.13     | 794.13     | 794.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3442     | 0.3442     | 0.3442     |   0.0 |  0.04
Output  | 0.00024306 | 0.00024306 | 0.00024306 |   0.0 |  0.00
Modify  | 1.4197     | 1.4197     | 1.4197     |   0.0 |  0.18
Other   |            | 0.176      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53875e+06 ave 1.53875e+06 max 1.53875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538746
Ave neighs/atom = 192.34325
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 = 273.298565613381, Press = -1.89641206294133
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58392.62      -58392.62      -58674.3       -58674.3        272.43031      272.43031      45235.45       45235.45       2301.2318      2301.2318    
     15000  -58389.032     -58389.032     -58669.619     -58669.619      271.37295      271.37295      45230.419      45230.419      3002.7546      3002.7546    
Loop time of 798.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.793 hours/ns, 1.252 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 796.49     | 796.49     | 796.49     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3466     | 0.3466     | 0.3466     |   0.0 |  0.04
Output  | 0.00023798 | 0.00023798 | 0.00023798 |   0.0 |  0.00
Modify  | 1.4395     | 1.4395     | 1.4395     |   0.0 |  0.18
Other   |            | 0.1771     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54004e+06 ave 1.54004e+06 max 1.54004e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540038
Ave neighs/atom = 192.50475
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 = 273.305790060524, Press = 1.27158891268422
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58389.032     -58389.032     -58669.619     -58669.619      271.37295      271.37295      45230.419      45230.419      3002.7546      3002.7546    
     16000  -58397.979     -58397.979     -58677.199     -58677.199      270.05184      270.05184      45227.369      45227.369      2817.6585      2817.6585    
Loop time of 790.695 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.637 hours/ns, 1.265 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 788.77     | 788.77     | 788.77     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34395    | 0.34395    | 0.34395    |   0.0 |  0.04
Output  | 0.00023398 | 0.00023398 | 0.00023398 |   0.0 |  0.00
Modify  | 1.4098     | 1.4098     | 1.4098     |   0.0 |  0.18
Other   |            | 0.1746     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54043e+06 ave 1.54043e+06 max 1.54043e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540430
Ave neighs/atom = 192.55375
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 = 273.197690805027, Press = 3.28357026395022
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58397.979     -58397.979     -58677.199     -58677.199      270.05184      270.05184      45227.369      45227.369      2817.6585      2817.6585    
     17000  -58392.834     -58392.834     -58672.097     -58672.097      270.09329      270.09329      45236.824      45236.824      2212.2021      2212.2021    
Loop time of 791.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.796 hours/ns, 1.264 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 789.34     | 789.34     | 789.34     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34311    | 0.34311    | 0.34311    |   0.0 |  0.04
Output  | 0.00031283 | 0.00031283 | 0.00031283 |   0.0 |  0.00
Modify  | 1.4095     | 1.4095     | 1.4095     |   0.0 |  0.18
Other   |            | 0.1764     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53963e+06 ave 1.53963e+06 max 1.53963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539630
Ave neighs/atom = 192.45375
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 = 273.193540445986, Press = 4.62935794218727
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58392.834     -58392.834     -58672.097     -58672.097      270.09329      270.09329      45236.824      45236.824      2212.2021      2212.2021    
     18000  -58386.964     -58386.964     -58672.563     -58672.563      276.22126      276.22126      45247.785      45247.785      1308.2626      1308.2626    
Loop time of 789.253 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.237 hours/ns, 1.267 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 787.31     | 787.31     | 787.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34569    | 0.34569    | 0.34569    |   0.0 |  0.04
Output  | 0.0002431  | 0.0002431  | 0.0002431  |   0.0 |  0.00
Modify  | 1.4179     | 1.4179     | 1.4179     |   0.0 |  0.18
Other   |            | 0.1765     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53999e+06 ave 1.53999e+06 max 1.53999e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539986
Ave neighs/atom = 192.49825
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 = 273.211064165753, Press = 5.61926016603024
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58386.964     -58386.964     -58672.563     -58672.563      276.22126      276.22126      45247.785      45247.785      1308.2626      1308.2626    
     19000  -58391.506     -58391.506     -58677.3       -58677.3        276.40928      276.40928      45254.094      45254.094      375.18417      375.18417    
Loop time of 790.911 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.697 hours/ns, 1.264 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 788.98     | 788.98     | 788.98     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34606    | 0.34606    | 0.34606    |   0.0 |  0.04
Output  | 0.00031012 | 0.00031012 | 0.00031012 |   0.0 |  0.00
Modify  | 1.4128     | 1.4128     | 1.4128     |   0.0 |  0.18
Other   |            | 0.1749     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53885e+06 ave 1.53885e+06 max 1.53885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538852
Ave neighs/atom = 192.3565
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 = 273.256909859621, Press = 5.77004299970533
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58391.506     -58391.506     -58677.3       -58677.3        276.40928      276.40928      45254.094      45254.094      375.18417      375.18417    
     20000  -58388.787     -58388.787     -58677.451     -58677.451      279.18462      279.18462      45266.702      45266.702     -835.83647     -835.83647    
Loop time of 789.944 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.429 hours/ns, 1.266 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 788.01     | 788.01     | 788.01     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34584    | 0.34584    | 0.34584    |   0.0 |  0.04
Output  | 0.00027664 | 0.00027664 | 0.00027664 |   0.0 |  0.00
Modify  | 1.4136     | 1.4136     | 1.4136     |   0.0 |  0.18
Other   |            | 0.1753     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53866e+06 ave 1.53866e+06 max 1.53866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538660
Ave neighs/atom = 192.3325
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 = 273.18543777801, Press = 6.31579163905901
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58388.787     -58388.787     -58677.451     -58677.451      279.18462      279.18462      45266.702      45266.702     -835.83647     -835.83647    
     21000  -58395.623     -58395.623     -58674.835     -58674.835      270.04338      270.04338      45275.736      45275.736     -1711.1737     -1711.1737    
Loop time of 792.074 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.021 hours/ns, 1.263 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.15     | 790.15     | 790.15     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34446    | 0.34446    | 0.34446    |   0.0 |  0.04
Output  | 0.00028265 | 0.00028265 | 0.00028265 |   0.0 |  0.00
Modify  | 1.4078     | 1.4078     | 1.4078     |   0.0 |  0.18
Other   |            | 0.1754     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53795e+06 ave 1.53795e+06 max 1.53795e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537952
Ave neighs/atom = 192.244
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 = 273.135934010042, Press = 5.07995950182273
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58395.623     -58395.623     -58674.835     -58674.835      270.04338      270.04338      45275.736      45275.736     -1711.1737     -1711.1737    
     22000  -58387.446     -58387.446     -58669.753     -58669.753      273.03733      273.03733      45279.797      45279.797     -1762.4681     -1762.4681    
Loop time of 784.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.861 hours/ns, 1.275 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 782.39     | 782.39     | 782.39     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34138    | 0.34138    | 0.34138    |   0.0 |  0.04
Output  | 0.00023749 | 0.00023749 | 0.00023749 |   0.0 |  0.00
Modify  | 1.3917     | 1.3917     | 1.3917     |   0.0 |  0.18
Other   |            | 0.1748     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53743e+06 ave 1.53743e+06 max 1.53743e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537432
Ave neighs/atom = 192.179
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 = 273.133029756771, Press = 2.84550139023867
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58387.446     -58387.446     -58669.753     -58669.753      273.03733      273.03733      45279.797      45279.797     -1762.4681     -1762.4681    
     23000  -58393.944     -58393.944     -58675.41      -58675.41       272.22335      272.22335      45271.201      45271.201     -1307.1286     -1307.1286    
Loop time of 785.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.057 hours/ns, 1.274 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 783.09     | 783.09     | 783.09     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3436     | 0.3436     | 0.3436     |   0.0 |  0.04
Output  | 0.00023625 | 0.00023625 | 0.00023625 |   0.0 |  0.00
Modify  | 1.3965     | 1.3965     | 1.3965     |   0.0 |  0.18
Other   |            | 0.1747     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5383e+06 ave  1.5383e+06 max  1.5383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538302
Ave neighs/atom = 192.28775
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 = 273.150082993998, Press = 1.43684664934713
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58393.944     -58393.944     -58675.41      -58675.41       272.22335      272.22335      45271.201      45271.201     -1307.1286     -1307.1286    
     24000  -58381.865     -58381.865     -58672.451     -58672.451      281.04431      281.04431      45273.717      45273.717     -1028.0282     -1028.0282    
Loop time of 787.407 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.724 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.49     | 785.49     | 785.49     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34234    | 0.34234    | 0.34234    |   0.0 |  0.04
Output  | 0.00023636 | 0.00023636 | 0.00023636 |   0.0 |  0.00
Modify  | 1.3966     | 1.3966     | 1.3966     |   0.0 |  0.18
Other   |            | 0.1748     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53751e+06 ave 1.53751e+06 max 1.53751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537510
Ave neighs/atom = 192.18875
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 = 273.190393861849, Press = 1.14472722113411
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58381.865     -58381.865     -58672.451     -58672.451      281.04431      281.04431      45273.717      45273.717     -1028.0282     -1028.0282    
     25000  -58391.138     -58391.138     -58674.509     -58674.509      274.06597      274.06597      45266.999      45266.999     -712.12651     -712.12651    
Loop time of 792.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.040 hours/ns, 1.262 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.2      | 790.2      | 790.2      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34382    | 0.34382    | 0.34382    |   0.0 |  0.04
Output  | 0.00024132 | 0.00024132 | 0.00024132 |   0.0 |  0.00
Modify  | 1.4221     | 1.4221     | 1.4221     |   0.0 |  0.18
Other   |            | 0.1753     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5383e+06 ave  1.5383e+06 max  1.5383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538298
Ave neighs/atom = 192.28725
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 = 273.225547224657, Press = 0.892265576368792
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58391.138     -58391.138     -58674.509     -58674.509      274.06597      274.06597      45266.999      45266.999     -712.12651     -712.12651    
     26000  -58389.585     -58389.585     -58671.493     -58671.493      272.6513       272.6513       45264.492      45264.492     -301.83005     -301.83005    
Loop time of 796.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 221.151 hours/ns, 1.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 794.19     | 794.19     | 794.19     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34349    | 0.34349    | 0.34349    |   0.0 |  0.04
Output  | 0.00023858 | 0.00023858 | 0.00023858 |   0.0 |  0.00
Modify  | 1.427      | 1.427      | 1.427      |   0.0 |  0.18
Other   |            | 0.1778     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53841e+06 ave 1.53841e+06 max 1.53841e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538412
Ave neighs/atom = 192.3015
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 = 273.264529898883, Press = 0.522855178962153
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58389.585     -58389.585     -58671.493     -58671.493      272.6513       272.6513       45264.492      45264.492     -301.83005     -301.83005    
     27000  -58388.181     -58388.181     -58672.384     -58672.384      274.87122      274.87122      45260.466      45260.466     -1.9729379     -1.9729379    
Loop time of 800.907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.474 hours/ns, 1.249 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 798.93     | 798.93     | 798.93     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34542    | 0.34542    | 0.34542    |   0.0 |  0.04
Output  | 0.00023256 | 0.00023256 | 0.00023256 |   0.0 |  0.00
Modify  | 1.4533     | 1.4533     | 1.4533     |   0.0 |  0.18
Other   |            | 0.1778     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53826e+06 ave 1.53826e+06 max 1.53826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538262
Ave neighs/atom = 192.28275
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 = 273.231471462184, Press = 0.469978152789538
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58388.181     -58388.181     -58672.384     -58672.384      274.87122      274.87122      45260.466      45260.466     -1.9729379     -1.9729379    
     28000  -58398.751     -58398.751     -58679.411     -58679.411      271.44474      271.44474      45246.988      45246.988      719.22717      719.22717    
Loop time of 799.084 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.968 hours/ns, 1.251 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 797.13     | 797.13     | 797.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34417    | 0.34417    | 0.34417    |   0.0 |  0.04
Output  | 0.00024271 | 0.00024271 | 0.00024271 |   0.0 |  0.00
Modify  | 1.4287     | 1.4287     | 1.4287     |   0.0 |  0.18
Other   |            | 0.1763     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53898e+06 ave 1.53898e+06 max 1.53898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538980
Ave neighs/atom = 192.3725
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
45259.859796418

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0