# 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 = 0.006 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_Lee_2006_FeC__MO_856956178669_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 44984.2265010191    
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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_856956178669_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58656.897     -58656.897     -58960         -58960          293.15         293.15         44984.227      44984.227      7196.8385      7196.8385    
      1000  -58327.354     -58327.354     -58630.405     -58630.405      293.09993      293.09993      45275.238      45275.238      1980.7036      1980.7036    
Loop time of 298.745 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.289 ns/day, 82.985 hours/ns, 3.347 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 297        | 297        | 297        |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28505    | 0.28505    | 0.28505    |   0.0 |  0.10
Output  | 0.00028964 | 0.00028964 | 0.00028964 |   0.0 |  0.00
Modify  | 1.2937     | 1.2937     | 1.2937     |   0.0 |  0.43
Other   |            | 0.1655     |            |       |  0.06

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

Total # of neighbors = 976000
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58327.354     -58327.354     -58630.405     -58630.405      293.09993      293.09993      45275.238      45275.238      1980.7036      1980.7036    
      2000  -58358.525     -58358.525     -58652.981     -58652.981      284.78648      284.78648      45288.184      45288.184     -1018.5971     -1018.5971    
Loop time of 341.567 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.253 ns/day, 94.880 hours/ns, 2.928 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    | 339.59     | 339.59     | 339.59     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30956    | 0.30956    | 0.30956    |   0.0 |  0.09
Output  | 0.00028124 | 0.00028124 | 0.00028124 |   0.0 |  0.00
Modify  | 1.485      | 1.485      | 1.485      |   0.0 |  0.43
Other   |            | 0.1819     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01543e+06 ave 1.01543e+06 max 1.01543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015428
Ave neighs/atom = 126.9285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58358.525     -58358.525     -58652.981     -58652.981      284.78648      284.78648      45288.184      45288.184     -1018.5971     -1018.5971    
      3000  -58345.617     -58345.617     -58648.989     -58648.989      293.4109       293.4109       45293.881      45293.881     -1006.3748     -1006.3748    
Loop time of 358.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.241 ns/day, 99.446 hours/ns, 2.793 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    | 355.89     | 355.89     | 355.89     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32265    | 0.32265    | 0.32265    |   0.0 |  0.09
Output  | 0.00033105 | 0.00033105 | 0.00033105 |   0.0 |  0.00
Modify  | 1.6025     | 1.6025     | 1.6025     |   0.0 |  0.45
Other   |            | 0.1903     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.0134e+06 ave  1.0134e+06 max  1.0134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013398
Ave neighs/atom = 126.67475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58345.617     -58345.617     -58648.989     -58648.989      293.4109       293.4109       45293.881      45293.881     -1006.3748     -1006.3748    
      4000  -58348.227     -58348.227     -58652.772     -58652.772      294.54501      294.54501      45280.908      45280.908     -5.3450398     -5.3450398    
Loop time of 360.865 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.239 ns/day, 100.240 hours/ns, 2.771 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    | 358.73     | 358.73     | 358.73     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32398    | 0.32398    | 0.32398    |   0.0 |  0.09
Output  | 0.00035895 | 0.00035895 | 0.00035895 |   0.0 |  0.00
Modify  | 1.6175     | 1.6175     | 1.6175     |   0.0 |  0.45
Other   |            | 0.1922     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01299e+06 ave 1.01299e+06 max 1.01299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012990
Ave neighs/atom = 126.62375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58348.227     -58348.227     -58652.772     -58652.772      294.54501      294.54501      45280.908      45280.908     -5.3450398     -5.3450398    
      5000  -58353.054     -58353.054     -58657.659     -58657.659      294.60306      294.60306      45255.57       45255.57       2129.8023      2129.8023    
Loop time of 361.038 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.239 ns/day, 100.288 hours/ns, 2.770 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    | 358.92     | 358.92     | 358.92     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32394    | 0.32394    | 0.32394    |   0.0 |  0.09
Output  | 0.00037467 | 0.00037467 | 0.00037467 |   0.0 |  0.00
Modify  | 1.6057     | 1.6057     | 1.6057     |   0.0 |  0.44
Other   |            | 0.1916     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01355e+06 ave 1.01355e+06 max 1.01355e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013554
Ave neighs/atom = 126.69425
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 = 292.764875054883, Press = -88.1967143864381
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58353.054     -58353.054     -58657.659     -58657.659      294.60306      294.60306      45255.57       45255.57       2129.8023      2129.8023    
      6000  -58343.312     -58343.312     -58647.512     -58647.512      294.21071      294.21071      45256.379      45256.379      2631.0825      2631.0825    
Loop time of 336.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.256 ns/day, 93.610 hours/ns, 2.967 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.03     | 335.03     | 335.03     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30216    | 0.30216    | 0.30216    |   0.0 |  0.09
Output  | 0.00025046 | 0.00025046 | 0.00025046 |   0.0 |  0.00
Modify  | 1.4849     | 1.4849     | 1.4849     |   0.0 |  0.44
Other   |            | 0.1789     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014832
Ave neighs/atom = 126.854
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 = 292.778596648094, Press = -82.2526261461233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58343.312     -58343.312     -58647.512     -58647.512      294.21071      294.21071      45256.379      45256.379      2631.0825      2631.0825    
      7000  -58354.548     -58354.548     -58652.877     -58652.877      288.53305      288.53305      45296.748      45296.748     -1731.7657     -1731.7657    
Loop time of 359.844 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 99.957 hours/ns, 2.779 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.64     | 357.64     | 357.64     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3259     | 0.3259     | 0.3259     |   0.0 |  0.09
Output  | 0.00028588 | 0.00028588 | 0.00028588 |   0.0 |  0.00
Modify  | 1.6866     | 1.6866     | 1.6866     |   0.0 |  0.47
Other   |            | 0.1959     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01508e+06 ave 1.01508e+06 max 1.01508e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015084
Ave neighs/atom = 126.8855
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 = 292.980363833765, Press = -58.8804687051995
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58354.548     -58354.548     -58652.877     -58652.877      288.53305      288.53305      45296.748      45296.748     -1731.7657     -1731.7657    
      8000  -58345.16      -58345.16      -58649.522     -58649.522      294.36704      294.36704      45304.36       45304.36      -2065.2002     -2065.2002    
Loop time of 359.356 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 99.821 hours/ns, 2.783 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.22     | 357.22     | 357.22     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32027    | 0.32027    | 0.32027    |   0.0 |  0.09
Output  | 0.00034355 | 0.00034355 | 0.00034355 |   0.0 |  0.00
Modify  | 1.6235     | 1.6235     | 1.6235     |   0.0 |  0.45
Other   |            | 0.1899     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01276e+06 ave 1.01276e+06 max 1.01276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012760
Ave neighs/atom = 126.595
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 = 293.104942597015, Press = -10.6752698398731
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58345.16      -58345.16      -58649.522     -58649.522      294.36704      294.36704      45304.36       45304.36      -2065.2002     -2065.2002    
      9000  -58350.582     -58350.582     -58655.274     -58655.274      294.68662      294.68662      45285.18       45285.18      -620.80803     -620.80803    
Loop time of 359.447 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 99.846 hours/ns, 2.782 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.36     | 357.36     | 357.36     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3182     | 0.3182     | 0.3182     |   0.0 |  0.09
Output  | 0.0003494  | 0.0003494  | 0.0003494  |   0.0 |  0.00
Modify  | 1.5844     | 1.5844     | 1.5844     |   0.0 |  0.44
Other   |            | 0.1892     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01301e+06 ave 1.01301e+06 max 1.01301e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013012
Ave neighs/atom = 126.6265
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 = 293.026817273555, Press = -0.429889567487638
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58350.582     -58350.582     -58655.274     -58655.274      294.68662      294.68662      45285.18       45285.18      -620.80803     -620.80803    
     10000  -58352.017     -58352.017     -58651.712     -58651.712      289.85363      289.85363      45267.111      45267.111      1315.8691      1315.8691    
Loop time of 344.615 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.251 ns/day, 95.726 hours/ns, 2.902 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 342.57     | 342.57     | 342.57     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31112    | 0.31112    | 0.31112    |   0.0 |  0.09
Output  | 0.00034459 | 0.00034459 | 0.00034459 |   0.0 |  0.00
Modify  | 1.5546     | 1.5546     | 1.5546     |   0.0 |  0.45
Other   |            | 0.1824     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013108
Ave neighs/atom = 126.6385
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 = 293.123191650599, Press = -0.461003770781441
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58352.017     -58352.017     -58651.712     -58651.712      289.85363      289.85363      45267.111      45267.111      1315.8691      1315.8691    
     11000  -58343.511     -58343.511     -58648.764     -58648.764      295.22904      295.22904      45262.216      45262.216      2061.1942      2061.1942    
Loop time of 331.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.142 hours/ns, 3.015 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    | 329.73     | 329.73     | 329.73     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31042    | 0.31042    | 0.31042    |   0.0 |  0.09
Output  | 0.00024923 | 0.00024923 | 0.00024923 |   0.0 |  0.00
Modify  | 1.4916     | 1.4916     | 1.4916     |   0.0 |  0.45
Other   |            | 0.1781     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01414e+06 ave 1.01414e+06 max 1.01414e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014140
Ave neighs/atom = 126.7675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.084061261373, Press = -8.74235563566048
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58343.511     -58343.511     -58648.764     -58648.764      295.22904      295.22904      45262.216      45262.216      2061.1942      2061.1942    
     12000  -58351.824     -58351.824     -58651.93      -58651.93       290.25182      290.25182      45283.303      45283.303     -314.62824     -314.62824    
Loop time of 322.047 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.268 ns/day, 89.458 hours/ns, 3.105 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    | 320.15     | 320.15     | 320.15     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29787    | 0.29787    | 0.29787    |   0.0 |  0.09
Output  | 0.00040328 | 0.00040328 | 0.00040328 |   0.0 |  0.00
Modify  | 1.4298     | 1.4298     | 1.4298     |   0.0 |  0.44
Other   |            | 0.173      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01505e+06 ave 1.01505e+06 max 1.01505e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015046
Ave neighs/atom = 126.88075
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 = 293.200879321362, Press = -13.6420546713726
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58351.824     -58351.824     -58651.93      -58651.93       290.25182      290.25182      45283.303      45283.303     -314.62824     -314.62824    
     13000  -58347.022     -58347.022     -58649.471     -58649.471      292.51729      292.51729      45314.996      45314.996     -3112.7533     -3112.7533    
Loop time of 305.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 84.993 hours/ns, 3.268 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 304.18     | 304.18     | 304.18     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28876    | 0.28876    | 0.28876    |   0.0 |  0.09
Output  | 0.00029053 | 0.00029053 | 0.00029053 |   0.0 |  0.00
Modify  | 1.3403     | 1.3403     | 1.3403     |   0.0 |  0.44
Other   |            | 0.1664     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013784
Ave neighs/atom = 126.723
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 = 293.292053966268, Press = -7.78341827931052
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58347.022     -58347.022     -58649.471     -58649.471      292.51729      292.51729      45314.996      45314.996     -3112.7533     -3112.7533    
     14000  -58345.659     -58345.659     -58650.559     -58650.559      294.88782      294.88782      45303.847      45303.847     -2100.8387     -2100.8387    
Loop time of 304.217 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.505 hours/ns, 3.287 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.44     | 302.44     | 302.44     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28899    | 0.28899    | 0.28899    |   0.0 |  0.09
Output  | 0.00024126 | 0.00024126 | 0.00024126 |   0.0 |  0.00
Modify  | 1.3235     | 1.3235     | 1.3235     |   0.0 |  0.44
Other   |            | 0.1653     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01222e+06 ave 1.01222e+06 max 1.01222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012224
Ave neighs/atom = 126.528
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 = 293.219557958591, Press = 2.72845957357099
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58345.659     -58345.659     -58650.559     -58650.559      294.88782      294.88782      45303.847      45303.847     -2100.8387     -2100.8387    
     15000  -58356.64      -58356.64      -58655.534     -58655.534      289.07881      289.07881      45262.561      45262.561      1322.8772      1322.8772    
Loop time of 304.349 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.541 hours/ns, 3.286 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.56     | 302.56     | 302.56     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2915     | 0.2915     | 0.2915     |   0.0 |  0.10
Output  | 0.00028662 | 0.00028662 | 0.00028662 |   0.0 |  0.00
Modify  | 1.3329     | 1.3329     | 1.3329     |   0.0 |  0.44
Other   |            | 0.1669     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01256e+06 ave 1.01256e+06 max 1.01256e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012564
Ave neighs/atom = 126.5705
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 = 293.1735359429, Press = 3.00856924022299
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58356.64      -58356.64      -58655.534     -58655.534      289.07881      289.07881      45262.561      45262.561      1322.8772      1322.8772    
     16000  -58346.093     -58346.093     -58649.424     -58649.424      293.36983      293.36983      45260.543      45260.543      2223.1344      2223.1344    
Loop time of 304.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.708 hours/ns, 3.279 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.16     | 303.16     | 303.16     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29067    | 0.29067    | 0.29067    |   0.0 |  0.10
Output  | 0.00024203 | 0.00024203 | 0.00024203 |   0.0 |  0.00
Modify  | 1.3267     | 1.3267     | 1.3267     |   0.0 |  0.44
Other   |            | 0.167      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01432e+06 ave 1.01432e+06 max 1.01432e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014322
Ave neighs/atom = 126.79025
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 = 293.08117187198, Press = -2.46073459466779
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58346.093     -58346.093     -58649.424     -58649.424      293.36983      293.36983      45260.543      45260.543      2223.1344      2223.1344    
     17000  -58351.113     -58351.113     -58653.371     -58653.371      292.33355      292.33355      45274.273      45274.273      461.03335      461.03335    
Loop time of 304.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.700 hours/ns, 3.280 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.12     | 303.12     | 303.12     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29152    | 0.29152    | 0.29152    |   0.0 |  0.10
Output  | 0.00024323 | 0.00024323 | 0.00024323 |   0.0 |  0.00
Modify  | 1.3413     | 1.3413     | 1.3413     |   0.0 |  0.44
Other   |            | 0.1655     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014828
Ave neighs/atom = 126.8535
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 = 293.089011290176, Press = -5.45486199079274
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58351.113     -58351.113     -58653.371     -58653.371      292.33355      292.33355      45274.273      45274.273      461.03335      461.03335    
     18000  -58345.674     -58345.674     -58652.422     -58652.422      296.67546      296.67546      45294.628      45294.628     -1328.7415     -1328.7415    
Loop time of 302.955 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.154 hours/ns, 3.301 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301.19     | 301.19     | 301.19     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28344    | 0.28344    | 0.28344    |   0.0 |  0.09
Output  | 0.00023898 | 0.00023898 | 0.00023898 |   0.0 |  0.00
Modify  | 1.3141     | 1.3141     | 1.3141     |   0.0 |  0.43
Other   |            | 0.1638     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01387e+06 ave 1.01387e+06 max 1.01387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013870
Ave neighs/atom = 126.73375
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 = 293.206070135893, Press = -4.86190711953153
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58345.674     -58345.674     -58652.422     -58652.422      296.67546      296.67546      45294.628      45294.628     -1328.7415     -1328.7415    
     19000  -58347.735     -58347.735     -58649.5       -58649.5        291.85587      291.85587      45311.686      45311.686     -2831.4178     -2831.4178    
Loop time of 301.806 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.835 hours/ns, 3.313 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.05     | 300.05     | 300.05     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28043    | 0.28043    | 0.28043    |   0.0 |  0.09
Output  | 0.00029042 | 0.00029042 | 0.00029042 |   0.0 |  0.00
Modify  | 1.308      | 1.308      | 1.308      |   0.0 |  0.43
Other   |            | 0.1629     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01283e+06 ave 1.01283e+06 max 1.01283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012834
Ave neighs/atom = 126.60425
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 = 293.22484055411, Press = -0.343565661268987
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58347.735     -58347.735     -58649.5       -58649.5        291.85587      291.85587      45311.686      45311.686     -2831.4178     -2831.4178    
     20000  -58351.16      -58351.16      -58652.855     -58652.855      291.78871      291.78871      45277.493      45277.493      175.73526      175.73526    
Loop time of 305.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.726 hours/ns, 3.279 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.21     | 303.21     | 303.21     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29131    | 0.29131    | 0.29131    |   0.0 |  0.10
Output  | 0.00024238 | 0.00024238 | 0.00024238 |   0.0 |  0.00
Modify  | 1.3479     | 1.3479     | 1.3479     |   0.0 |  0.44
Other   |            | 0.1676     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01208e+06 ave 1.01208e+06 max 1.01208e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012084
Ave neighs/atom = 126.5105
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 = 293.313234939674, Press = 5.82939525828929
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58351.16      -58351.16      -58652.855     -58652.855      291.78871      291.78871      45277.493      45277.493      175.73526      175.73526    
     21000  -58344.899     -58344.899     -58653.014     -58653.014      297.99657      297.99657      45253.527      45253.527      2707.2205      2707.2205    
Loop time of 304.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.679 hours/ns, 3.280 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.06     | 303.06     | 303.06     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28926    | 0.28926    | 0.28926    |   0.0 |  0.09
Output  | 0.00024337 | 0.00024337 | 0.00024337 |   0.0 |  0.00
Modify  | 1.3309     | 1.3309     | 1.3309     |   0.0 |  0.44
Other   |            | 0.1667     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01403e+06 ave 1.01403e+06 max 1.01403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014032
Ave neighs/atom = 126.754
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45280.6351761478

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0