# 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 5.431141197681427*${_u_distance}
variable latticeconst_converted equal 5.431141197681427*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114119768143
Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412)
  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 (54.311412 54.311412 54.311412)
  create_atoms CPU = 0.006 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_DuLenoskyHennig_2011_Si__MO_883726743759_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 160203.972515028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.972515028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.972515028 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_883726743759_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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36741.956     -36741.956     -37045.059     -37045.059      293.15         293.15         160203.97      160203.97      2020.872       2020.872     
      1000  -36400.778     -36400.778     -36716.217     -36716.217      305.08029      305.08029      159393.59      159393.59      114.10279      114.10279    
Loop time of 571.669 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.151 ns/day, 158.797 hours/ns, 1.749 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 569.88     | 569.88     | 569.88     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25311    | 0.25311    | 0.25311    |   0.0 |  0.04
Output  | 0.00040987 | 0.00040987 | 0.00040987 |   0.0 |  0.00
Modify  | 1.3681     | 1.3681     | 1.3681     |   0.0 |  0.24
Other   |            | 0.1677     |            |       |  0.03

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

Total # of neighbors = 688000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36400.778     -36400.778     -36716.217     -36716.217      305.08029      305.08029      159393.59      159393.59      114.10279      114.10279    
      2000  -36436.908     -36436.908     -36732.257     -36732.257      285.65028      285.65028      159272.47      159272.47      974.04122      974.04122    
Loop time of 585.519 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.644 hours/ns, 1.708 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 583.66     | 583.66     | 583.66     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25252    | 0.25252    | 0.25252    |   0.0 |  0.04
Output  | 0.00027356 | 0.00027356 | 0.00027356 |   0.0 |  0.00
Modify  | 1.4354     | 1.4354     | 1.4354     |   0.0 |  0.25
Other   |            | 0.173      |            |       |  0.03

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:       685064 ave      685064 max      685064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685064
Ave neighs/atom = 85.633
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36436.908     -36436.908     -36732.257     -36732.257      285.65028      285.65028      159272.47      159272.47      974.04122      974.04122    
      3000  -36414.567     -36414.567     -36725.064     -36725.064      300.30063      300.30063      159401.4       159401.4       60.074708      60.074708    
Loop time of 588.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.485 hours/ns, 1.699 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 586.66     | 586.66     | 586.66     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25663    | 0.25663    | 0.25663    |   0.0 |  0.04
Output  | 0.00033058 | 0.00033058 | 0.00033058 |   0.0 |  0.00
Modify  | 1.4492     | 1.4492     | 1.4492     |   0.0 |  0.25
Other   |            | 0.1747     |            |       |  0.03

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:       685584 ave      685584 max      685584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685584
Ave neighs/atom = 85.698
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36414.567     -36414.567     -36725.064     -36725.064      300.30063      300.30063      159401.4       159401.4       60.074708      60.074708    
      4000  -36429.622     -36429.622     -36728.238     -36728.238      288.81069      288.81069      159224.34      159224.34      744.06743      744.06743    
Loop time of 587.516 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.199 hours/ns, 1.702 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    | 585.65     | 585.65     | 585.65     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25324    | 0.25324    | 0.25324    |   0.0 |  0.04
Output  | 0.00031485 | 0.00031485 | 0.00031485 |   0.0 |  0.00
Modify  | 1.4362     | 1.4362     | 1.4362     |   0.0 |  0.24
Other   |            | 0.1735     |            |       |  0.03

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:       685056 ave      685056 max      685056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685056
Ave neighs/atom = 85.632
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36429.622     -36429.622     -36728.238     -36728.238      288.81069      288.81069      159224.34      159224.34      744.06743      744.06743    
      5000  -36421.402     -36421.402     -36724.914     -36724.914      293.54573      293.54573      159424.57      159424.57     -436.78409     -436.78409    
Loop time of 585.651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.681 hours/ns, 1.708 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 583.79     | 583.79     | 583.79     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25201    | 0.25201    | 0.25201    |   0.0 |  0.04
Output  | 0.00028008 | 0.00028008 | 0.00028008 |   0.0 |  0.00
Modify  | 1.4322     | 1.4322     | 1.4322     |   0.0 |  0.24
Other   |            | 0.1722     |            |       |  0.03

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:       685274 ave      685274 max      685274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685274
Ave neighs/atom = 85.65925
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 = 295.324932746023, Press = -53.7406133953901
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36421.402     -36421.402     -36724.914     -36724.914      293.54573      293.54573      159424.57      159424.57     -436.78409     -436.78409    
      6000  -36424.328     -36424.328     -36723.761     -36723.761      289.60093      289.60093      159370.6       159370.6      -94.188188     -94.188188    
Loop time of 589.722 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.812 hours/ns, 1.696 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.81     | 587.81     | 587.81     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25464    | 0.25464    | 0.25464    |   0.0 |  0.04
Output  | 0.00024922 | 0.00024922 | 0.00024922 |   0.0 |  0.00
Modify  | 1.484      | 1.484      | 1.484      |   0.0 |  0.25
Other   |            | 0.1734     |            |       |  0.03

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:       685068 ave      685068 max      685068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685068
Ave neighs/atom = 85.6335
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 = 292.882036052556, Press = 8.1419871961398
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36424.328     -36424.328     -36723.761     -36723.761      289.60093      289.60093      159370.6       159370.6      -94.188188     -94.188188    
      7000  -36424.317     -36424.317     -36725.305     -36725.305      291.10413      291.10413      159274.59      159274.59      466.84917      466.84917    
Loop time of 584.719 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.422 hours/ns, 1.710 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 582.85     | 582.85     | 582.85     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25315    | 0.25315    | 0.25315    |   0.0 |  0.04
Output  | 0.00028409 | 0.00028409 | 0.00028409 |   0.0 |  0.00
Modify  | 1.4493     | 1.4493     | 1.4493     |   0.0 |  0.25
Other   |            | 0.1708     |            |       |  0.03

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:       684908 ave      684908 max      684908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684908
Ave neighs/atom = 85.6135
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 = 293.214893648872, Press = -12.4770963858047
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36424.317     -36424.317     -36725.305     -36725.305      291.10413      291.10413      159274.59      159274.59      466.84917      466.84917    
      8000  -36422.18      -36422.18      -36723.329     -36723.329      291.26074      291.26074      159387.4       159387.4      -38.090874     -38.090874    
Loop time of 580.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.185 hours/ns, 1.723 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 578.42     | 578.42     | 578.42     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24932    | 0.24932    | 0.24932    |   0.0 |  0.04
Output  | 0.00023448 | 0.00023448 | 0.00023448 |   0.0 |  0.00
Modify  | 1.4285     | 1.4285     | 1.4285     |   0.0 |  0.25
Other   |            | 0.1691     |            |       |  0.03

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:       685122 ave      685122 max      685122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685122
Ave neighs/atom = 85.64025
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 = 293.090066533525, Press = -1.53833676135106
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36422.18      -36422.18      -36723.329     -36723.329      291.26074      291.26074      159387.4       159387.4      -38.090874     -38.090874    
      9000  -36425.357     -36425.357     -36723.994     -36723.994      288.8303       288.8303       159498.29      159498.29     -802.85943     -802.85943    
Loop time of 585.133 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.537 hours/ns, 1.709 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 583.25     | 583.25     | 583.25     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25154    | 0.25154    | 0.25154    |   0.0 |  0.04
Output  | 0.0002865  | 0.0002865  | 0.0002865  |   0.0 |  0.00
Modify  | 1.4571     | 1.4571     | 1.4571     |   0.0 |  0.25
Other   |            | 0.1724     |            |       |  0.03

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:       685132 ave      685132 max      685132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685132
Ave neighs/atom = 85.6415
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 = 293.171305761398, Press = -0.309153976765612
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36425.357     -36425.357     -36723.994     -36723.994      288.8303       288.8303       159498.29      159498.29     -802.85943     -802.85943    
     10000  -36420.822     -36420.822     -36730.185     -36730.185      299.20418      299.20418      159372.94      159372.94      161.1353       161.1353     
Loop time of 582.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 161.913 hours/ns, 1.716 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 581.01     | 581.01     | 581.01     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24889    | 0.24889    | 0.24889    |   0.0 |  0.04
Output  | 0.00028238 | 0.00028238 | 0.00028238 |   0.0 |  0.00
Modify  | 1.4575     | 1.4575     | 1.4575     |   0.0 |  0.25
Other   |            | 0.1705     |            |       |  0.03

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:       684914 ave      684914 max      684914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684914
Ave neighs/atom = 85.61425
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 = 293.112430407012, Press = -0.558568346956355
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36420.822     -36420.822     -36730.185     -36730.185      299.20418      299.20418      159372.94      159372.94      161.1353       161.1353     
     11000  -36427.201     -36427.201     -36729.691     -36729.691      292.55723      292.55723      159452.83      159452.83     -335.90465     -335.90465    
Loop time of 581.086 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.413 hours/ns, 1.721 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.23     | 579.23     | 579.23     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2507     | 0.2507     | 0.2507     |   0.0 |  0.04
Output  | 0.00037464 | 0.00037464 | 0.00037464 |   0.0 |  0.00
Modify  | 1.4316     | 1.4316     | 1.4316     |   0.0 |  0.25
Other   |            | 0.1689     |            |       |  0.03

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:       685254 ave      685254 max      685254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685254
Ave neighs/atom = 85.65675
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 = 293.135737538626, Press = -0.602808908498615
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36427.201     -36427.201     -36729.691     -36729.691      292.55723      292.55723      159452.83      159452.83     -335.90465     -335.90465    
     12000  -36421.291     -36421.291     -36724.905     -36724.905      293.64422      293.64422      159484.57      159484.57     -668.34943     -668.34943    
Loop time of 587.228 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.119 hours/ns, 1.703 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.32     | 585.32     | 585.32     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25351    | 0.25351    | 0.25351    |   0.0 |  0.04
Output  | 0.00030447 | 0.00030447 | 0.00030447 |   0.0 |  0.00
Modify  | 1.4774     | 1.4774     | 1.4774     |   0.0 |  0.25
Other   |            | 0.1736     |            |       |  0.03

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:       685218 ave      685218 max      685218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685218
Ave neighs/atom = 85.65225
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 = 293.273597154988, Press = 0.548999360059943
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36421.291     -36421.291     -36724.905     -36724.905      293.64422      293.64422      159484.57      159484.57     -668.34943     -668.34943    
     13000  -36421.577     -36421.577     -36728.309     -36728.309      296.66004      296.66004      159249.13      159249.13      782.06898      782.06898    
Loop time of 588.678 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.522 hours/ns, 1.699 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    | 586.75     | 586.75     | 586.75     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25311    | 0.25311    | 0.25311    |   0.0 |  0.04
Output  | 0.00023293 | 0.00023293 | 0.00023293 |   0.0 |  0.00
Modify  | 1.499      | 1.499      | 1.499      |   0.0 |  0.25
Other   |            | 0.175      |            |       |  0.03

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:       685014 ave      685014 max      685014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685014
Ave neighs/atom = 85.62675
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 = 293.348145868792, Press = 1.44091002261002
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36421.577     -36421.577     -36728.309     -36728.309      296.66004      296.66004      159249.13      159249.13      782.06898      782.06898    
     14000  -36425.047     -36425.047     -36729.007     -36729.007      293.97914      293.97914      159490.52      159490.52     -679.10813     -679.10813    
Loop time of 583.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.092 hours/ns, 1.714 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    | 581.65     | 581.65     | 581.65     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25203    | 0.25203    | 0.25203    |   0.0 |  0.04
Output  | 0.00029108 | 0.00029108 | 0.00029108 |   0.0 |  0.00
Modify  | 1.4547     | 1.4547     | 1.4547     |   0.0 |  0.25
Other   |            | 0.1713     |            |       |  0.03

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:       685270 ave      685270 max      685270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685270
Ave neighs/atom = 85.65875
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 = 293.461206160597, Press = -1.5162300361194
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36425.047     -36425.047     -36729.007     -36729.007      293.97914      293.97914      159490.52      159490.52     -679.10813     -679.10813    
     15000  -36423.197     -36423.197     -36725.74      -36725.74       292.60825      292.60825      159246.54      159246.54      611.62991      611.62991    
Loop time of 579.356 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 160.932 hours/ns, 1.726 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 577.51     | 577.51     | 577.51     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25095    | 0.25095    | 0.25095    |   0.0 |  0.04
Output  | 0.00023921 | 0.00023921 | 0.00023921 |   0.0 |  0.00
Modify  | 1.4257     | 1.4257     | 1.4257     |   0.0 |  0.25
Other   |            | 0.1689     |            |       |  0.03

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:       684974 ave      684974 max      684974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684974
Ave neighs/atom = 85.62175
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 = 293.38070643216, Press = 0.559028292507279
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36423.197     -36423.197     -36725.74      -36725.74       292.60825      292.60825      159246.54      159246.54      611.62991      611.62991    
     16000  -36421.944     -36421.944     -36723.333     -36723.333      291.49244      291.49244      159488.92      159488.92     -845.77446     -845.77446    
Loop time of 580.688 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.302 hours/ns, 1.722 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    | 578.83     | 578.83     | 578.83     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25208    | 0.25208    | 0.25208    |   0.0 |  0.04
Output  | 0.00034041 | 0.00034041 | 0.00034041 |   0.0 |  0.00
Modify  | 1.4351     | 1.4351     | 1.4351     |   0.0 |  0.25
Other   |            | 0.1702     |            |       |  0.03

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:       685228 ave      685228 max      685228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685228
Ave neighs/atom = 85.6535
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 = 293.461930445451, Press = -0.315698992747397
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36421.944     -36421.944     -36723.333     -36723.333      291.49244      291.49244      159488.92      159488.92     -845.77446     -845.77446    
     17000  -36424.905     -36424.905     -36726.105     -36726.105      291.30928      291.30928      159454.64      159454.64     -292.99147     -292.99147    
Loop time of 581.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.606 hours/ns, 1.719 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    | 579.91     | 579.91     | 579.91     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25156    | 0.25156    | 0.25156    |   0.0 |  0.04
Output  | 0.00023263 | 0.00023263 | 0.00023263 |   0.0 |  0.00
Modify  | 1.4472     | 1.4472     | 1.4472     |   0.0 |  0.25
Other   |            | 0.1712     |            |       |  0.03

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:       684872 ave      684872 max      684872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684872
Ave neighs/atom = 85.609
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 = 293.468104960632, Press = 1.17434716606531
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36424.905     -36424.905     -36726.105     -36726.105      291.30928      291.30928      159454.64      159454.64     -292.99147     -292.99147    
     18000  -36423.706     -36423.706     -36727.542     -36727.542      293.85839      293.85839      159340.32      159340.32      403.70721      403.70721    
Loop time of 581.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 161.652 hours/ns, 1.718 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.08     | 580.08     | 580.08     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25175    | 0.25175    | 0.25175    |   0.0 |  0.04
Output  | 0.0002828  | 0.0002828  | 0.0002828  |   0.0 |  0.00
Modify  | 1.4411     | 1.4411     | 1.4411     |   0.0 |  0.25
Other   |            | 0.1703     |            |       |  0.03

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:       685052 ave      685052 max      685052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685052
Ave neighs/atom = 85.6315
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 = 293.460783666237, Press = -0.430257374993906
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36423.706     -36423.706     -36727.542     -36727.542      293.85839      293.85839      159340.32      159340.32      403.70721      403.70721    
     19000  -36423.951     -36423.951     -36725.995     -36725.995      292.12505      292.12505      159453.83      159453.83     -330.53478     -330.53478    
Loop time of 582.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 161.796 hours/ns, 1.717 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.59     | 580.59     | 580.59     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25106    | 0.25106    | 0.25106    |   0.0 |  0.04
Output  | 0.000361   | 0.000361   | 0.000361   |   0.0 |  0.00
Modify  | 1.4491     | 1.4491     | 1.4491     |   0.0 |  0.25
Other   |            | 0.1705     |            |       |  0.03

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:       685130 ave      685130 max      685130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685130
Ave neighs/atom = 85.64125
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 = 293.391005075307, Press = 0.666654667838811
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36423.951     -36423.951     -36725.995     -36725.995      292.12505      292.12505      159453.83      159453.83     -330.53478     -330.53478    
     20000  -36423.342     -36423.342     -36726.591     -36726.591      293.29097      293.29097      159427.68      159427.68     -149.88951     -149.88951    
Loop time of 591.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.346 hours/ns, 1.690 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 589.73     | 589.73     | 589.73     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25251    | 0.25251    | 0.25251    |   0.0 |  0.04
Output  | 0.00024118 | 0.00024118 | 0.00024118 |   0.0 |  0.00
Modify  | 1.4904     | 1.4904     | 1.4904     |   0.0 |  0.25
Other   |            | 0.1759     |            |       |  0.03

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:       685018 ave      685018 max      685018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685018
Ave neighs/atom = 85.62725
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
159382.774237061

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0