# 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 5.429999992251397*${_u_distance}
variable latticeconst_converted equal 5.429999992251397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4299999922514
Lattice spacing in x,y,z = 5.43 5.43 5.43
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3 54.3 54.3)
  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 (54.3 54.3 54.3)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160103.0063146    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.0063146*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.0063146 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_427873955970_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36757.576     -36757.576     -37039.999     -37039.999      273.15         273.15         160103.01      160103.01      1884.1707      1884.1707    
      1000  -36437.779     -36437.779     -36734.258     -36734.258      286.74354      286.74354      162641.32      162641.32      11.08787       11.08787     
Loop time of 30.8103 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.804 ns/day, 8.558 hours/ns, 32.457 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.514     | 30.514     | 30.514     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034013   | 0.034013   | 0.034013   |   0.0 |  0.11
Output  | 0.00020941 | 0.00020941 | 0.00020941 |   0.0 |  0.00
Modify  | 0.23879    | 0.23879    | 0.23879    |   0.0 |  0.78
Other   |            | 0.02367    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36437.779     -36437.779     -36734.258     -36734.258      286.74354      286.74354      162641.32      162641.32      11.08787       11.08787     
      2000  -36468.895     -36468.895     -36752.605     -36752.605      274.3936       274.3936       162583.75      162583.75     -412.41082     -412.41082    
Loop time of 41.2546 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.094 ns/day, 11.460 hours/ns, 24.240 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    | 40.962     | 40.962     | 40.962     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033623   | 0.033623   | 0.033623   |   0.0 |  0.08
Output  | 0.00013111 | 0.00013111 | 0.00013111 |   0.0 |  0.00
Modify  | 0.23645    | 0.23645    | 0.23645    |   0.0 |  0.57
Other   |            | 0.0224     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       573304 ave      573304 max      573304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573304
Ave neighs/atom = 71.663
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36468.895     -36468.895     -36752.605     -36752.605      274.3936       274.3936       162583.75      162583.75     -412.41082     -412.41082    
      3000  -36449.147     -36449.147     -36741.561     -36741.561      282.81193      282.81193      162689.42      162689.42     -557.74834     -557.74834    
Loop time of 41.3679 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.089 ns/day, 11.491 hours/ns, 24.173 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    | 41.075     | 41.075     | 41.075     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03357    | 0.03357    | 0.03357    |   0.0 |  0.08
Output  | 0.00012467 | 0.00012467 | 0.00012467 |   0.0 |  0.00
Modify  | 0.23649    | 0.23649    | 0.23649    |   0.0 |  0.57
Other   |            | 0.02234    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       572520 ave      572520 max      572520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572520
Ave neighs/atom = 71.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36449.147     -36449.147     -36741.561     -36741.561      282.81193      282.81193      162689.42      162689.42     -557.74834     -557.74834    
      4000  -36464.825     -36464.825     -36749.067     -36749.067      274.90842      274.90842      162595.58      162595.58     -404.65056     -404.65056    
Loop time of 41.4124 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.086 ns/day, 11.503 hours/ns, 24.147 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    | 41.119     | 41.119     | 41.119     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034007   | 0.034007   | 0.034007   |   0.0 |  0.08
Output  | 0.00012861 | 0.00012861 | 0.00012861 |   0.0 |  0.00
Modify  | 0.23647    | 0.23647    | 0.23647    |   0.0 |  0.57
Other   |            | 0.02238    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       572688 ave      572688 max      572688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572688
Ave neighs/atom = 71.586
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36464.825     -36464.825     -36749.067     -36749.067      274.90842      274.90842      162595.58      162595.58     -404.65056     -404.65056    
      5000  -36453.546     -36453.546     -36737.787     -36737.787      274.90674      274.90674      162541.97      162541.97      389.60818      389.60818    
Loop time of 41.3922 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.087 ns/day, 11.498 hours/ns, 24.159 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    | 41.099     | 41.099     | 41.099     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033632   | 0.033632   | 0.033632   |   0.0 |  0.08
Output  | 9.0209e-05 | 9.0209e-05 | 9.0209e-05 |   0.0 |  0.00
Modify  | 0.2371     | 0.2371     | 0.2371     |   0.0 |  0.57
Other   |            | 0.02224    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       573384 ave      573384 max      573384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573384
Ave neighs/atom = 71.673
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 = 274.962168713814, Press = -284.234436586487
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36453.546     -36453.546     -36737.787     -36737.787      274.90674      274.90674      162541.97      162541.97      389.60818      389.60818    
      6000  -36462.027     -36462.027     -36743.668     -36743.668      272.39238      272.39238      162467.51      162467.51      514.53809      514.53809    
Loop time of 41.5317 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.080 ns/day, 11.537 hours/ns, 24.078 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    | 41.232     | 41.232     | 41.232     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033489   | 0.033489   | 0.033489   |   0.0 |  0.08
Output  | 9.4137e-05 | 9.4137e-05 | 9.4137e-05 |   0.0 |  0.00
Modify  | 0.24408    | 0.24408    | 0.24408    |   0.0 |  0.59
Other   |            | 0.02226    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       573960 ave      573960 max      573960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573960
Ave neighs/atom = 71.745
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 = 273.001238655099, Press = -4.71803892594947
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36462.027     -36462.027     -36743.668     -36743.668      272.39238      272.39238      162467.51      162467.51      514.53809      514.53809    
      7000  -36456.553     -36456.553     -36735.251     -36735.251      269.54577      269.54577      162549.7       162549.7       366.95317      366.95317    
Loop time of 41.4213 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.086 ns/day, 11.506 hours/ns, 24.142 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    | 41.121     | 41.121     | 41.121     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033696   | 0.033696   | 0.033696   |   0.0 |  0.08
Output  | 6.1145e-05 | 6.1145e-05 | 6.1145e-05 |   0.0 |  0.00
Modify  | 0.24394    | 0.24394    | 0.24394    |   0.0 |  0.59
Other   |            | 0.0222     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       574038 ave      574038 max      574038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574038
Ave neighs/atom = 71.75475
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 = 273.360583868867, Press = -1.90010418187542
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36456.553     -36456.553     -36735.251     -36735.251      269.54577      269.54577      162549.7       162549.7       366.95317      366.95317    
      8000  -36459.833     -36459.833     -36743.764     -36743.764      274.60791      274.60791      162710.65      162710.65     -849.99185     -849.99185    
Loop time of 41.4741 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.083 ns/day, 11.521 hours/ns, 24.111 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    | 41.174     | 41.174     | 41.174     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03362    | 0.03362    | 0.03362    |   0.0 |  0.08
Output  | 9.6471e-05 | 9.6471e-05 | 9.6471e-05 |   0.0 |  0.00
Modify  | 0.2443     | 0.2443     | 0.2443     |   0.0 |  0.59
Other   |            | 0.02227    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       574476 ave      574476 max      574476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574476
Ave neighs/atom = 71.8095
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 = 273.112377418192, Press = -2.07191568245412
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36459.833     -36459.833     -36743.764     -36743.764      274.60791      274.60791      162710.65      162710.65     -849.99185     -849.99185    
      9000  -36459.275     -36459.275     -36739.24      -36739.24       270.77117      270.77117      162678.62      162678.62     -558.40136     -558.40136    
Loop time of 41.3718 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.088 ns/day, 11.492 hours/ns, 24.171 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    | 41.072     | 41.072     | 41.072     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03367    | 0.03367    | 0.03367    |   0.0 |  0.08
Output  | 9.3025e-05 | 9.3025e-05 | 9.3025e-05 |   0.0 |  0.00
Modify  | 0.2441     | 0.2441     | 0.2441     |   0.0 |  0.59
Other   |            | 0.02235    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       572698 ave      572698 max      572698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572698
Ave neighs/atom = 71.58725
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 = 273.196423023502, Press = -6.62245709789951
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36459.275     -36459.275     -36739.24      -36739.24       270.77117      270.77117      162678.62      162678.62     -558.40136     -558.40136    
     10000  -36457.37      -36457.37      -36738.523     -36738.523      271.92038      271.92038      162558.24      162558.24      245.47525      245.47525    
Loop time of 41.3895 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.087 ns/day, 11.497 hours/ns, 24.161 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.089     | 41.089     | 41.089     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033545   | 0.033545   | 0.033545   |   0.0 |  0.08
Output  | 6.0514e-05 | 6.0514e-05 | 6.0514e-05 |   0.0 |  0.00
Modify  | 0.24422    | 0.24422    | 0.24422    |   0.0 |  0.59
Other   |            | 0.02236    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8598 ave        8598 max        8598 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:       573582 ave      573582 max      573582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573582
Ave neighs/atom = 71.69775
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 = 273.15096051775, Press = -5.62780130789357
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36457.37      -36457.37      -36738.523     -36738.523      271.92038      271.92038      162558.24      162558.24      245.47525      245.47525    
     11000  -36461.244     -36461.244     -36744.305     -36744.305      273.7662       273.7662       162501.69      162501.69      345.05178      345.05178    
Loop time of 41.413 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.086 ns/day, 11.504 hours/ns, 24.147 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    | 41.113     | 41.113     | 41.113     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03359    | 0.03359    | 0.03359    |   0.0 |  0.08
Output  | 9.7613e-05 | 9.7613e-05 | 9.7613e-05 |   0.0 |  0.00
Modify  | 0.24436    | 0.24436    | 0.24436    |   0.0 |  0.59
Other   |            | 0.02231    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       573496 ave      573496 max      573496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573496
Ave neighs/atom = 71.687
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 = 273.229716320832, Press = -3.21071910464801
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36461.244     -36461.244     -36744.305     -36744.305      273.7662       273.7662       162501.69      162501.69      345.05178      345.05178    
     12000  -36459.714     -36459.714     -36733.041     -36733.041      264.35231      264.35231      162489.95      162489.95      687.89191      687.89191    
Loop time of 41.4762 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.083 ns/day, 11.521 hours/ns, 24.110 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    | 41.176     | 41.176     | 41.176     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03392    | 0.03392    | 0.03392    |   0.0 |  0.08
Output  | 9.8355e-05 | 9.8355e-05 | 9.8355e-05 |   0.0 |  0.00
Modify  | 0.24421    | 0.24421    | 0.24421    |   0.0 |  0.59
Other   |            | 0.02236    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       574380 ave      574380 max      574380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574380
Ave neighs/atom = 71.7975
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 = 273.189889454161, Press = -0.421444135334085
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36459.714     -36459.714     -36733.041     -36733.041      264.35231      264.35231      162489.95      162489.95      687.89191      687.89191    
     13000  -36457.386     -36457.386     -36743.628     -36743.628      276.84297      276.84297      162668.96      162668.96     -595.95652     -595.95652    
Loop time of 41.4769 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.083 ns/day, 11.521 hours/ns, 24.110 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    | 41.177     | 41.177     | 41.177     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033747   | 0.033747   | 0.033747   |   0.0 |  0.08
Output  | 8.3868e-05 | 8.3868e-05 | 8.3868e-05 |   0.0 |  0.00
Modify  | 0.24415    | 0.24415    | 0.24415    |   0.0 |  0.59
Other   |            | 0.02228    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       575530 ave      575530 max      575530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575530
Ave neighs/atom = 71.94125
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 = 273.184455496582, Press = -0.986981218101292
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36457.386     -36457.386     -36743.628     -36743.628      276.84297      276.84297      162668.96      162668.96     -595.95652     -595.95652    
     14000  -36465.17      -36465.17      -36743.637     -36743.637      269.32286      269.32286      162621.05      162621.05     -436.69099     -436.69099    
Loop time of 41.3945 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.087 ns/day, 11.498 hours/ns, 24.158 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    | 41.094     | 41.094     | 41.094     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033894   | 0.033894   | 0.033894   |   0.0 |  0.08
Output  | 0.00012888 | 0.00012888 | 0.00012888 |   0.0 |  0.00
Modify  | 0.24389    | 0.24389    | 0.24389    |   0.0 |  0.59
Other   |            | 0.02234    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       572434 ave      572434 max      572434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572434
Ave neighs/atom = 71.55425
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 = 273.070676982326, Press = -2.66800609566519
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36465.17      -36465.17      -36743.637     -36743.637      269.32286      269.32286      162621.05      162621.05     -436.69099     -436.69099    
     15000  -36462.573     -36462.573     -36747.116     -36747.116      275.20008      275.20008      162652.87      162652.87     -647.15659     -647.15659    
Loop time of 41.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 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    | 41.155     | 41.155     | 41.155     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033507   | 0.033507   | 0.033507   |   0.0 |  0.08
Output  | 0.00010081 | 0.00010081 | 0.00010081 |   0.0 |  0.00
Modify  | 0.2441     | 0.2441     | 0.2441     |   0.0 |  0.59
Other   |            | 0.02231    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8596 ave        8596 max        8596 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:       573358 ave      573358 max      573358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573358
Ave neighs/atom = 71.66975
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 = 273.04239499888, Press = -4.41536184022459
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36462.573     -36462.573     -36747.116     -36747.116      275.20008      275.20008      162652.87      162652.87     -647.15659     -647.15659    
     16000  -36454.287     -36454.287     -36733.349     -36733.349      269.89886      269.89886      162488.42      162488.42      826.40612      826.40612    
Loop time of 41.3983 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.087 ns/day, 11.500 hours/ns, 24.156 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    | 41.098     | 41.098     | 41.098     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033588   | 0.033588   | 0.033588   |   0.0 |  0.08
Output  | 8.9869e-05 | 8.9869e-05 | 8.9869e-05 |   0.0 |  0.00
Modify  | 0.2442     | 0.2442     | 0.2442     |   0.0 |  0.59
Other   |            | 0.02223    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       572738 ave      572738 max      572738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572738
Ave neighs/atom = 71.59225
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 = 273.061460150745, Press = -2.53733923347462
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36454.287     -36454.287     -36733.349     -36733.349      269.89886      269.89886      162488.42      162488.42      826.40612      826.40612    
     17000  -36454.61      -36454.61      -36742.072     -36742.072      278.02284      278.02284      162516.55      162516.55      419.92401      419.92401    
Loop time of 41.5203 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.081 ns/day, 11.533 hours/ns, 24.085 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    | 41.22      | 41.22      | 41.22      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033512   | 0.033512   | 0.033512   |   0.0 |  0.08
Output  | 6.3189e-05 | 6.3189e-05 | 6.3189e-05 |   0.0 |  0.00
Modify  | 0.24456    | 0.24456    | 0.24456    |   0.0 |  0.59
Other   |            | 0.02229    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       574606 ave      574606 max      574606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574606
Ave neighs/atom = 71.82575
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
162583.317086062

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0